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
6503
Q02761
[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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EFLKAGKEPGLQIWRVEKFDLVPVPTNLYGDFFTGDAYVILKTVQLRNGNLQYDLHYWLGNECSQDESGAAAIFTVQLDDYLNGRAVQHREVQGFESATFLGYFKSGLKYKKGGVASGFKHVVVVQRLFQVKGRRVVRATEVPVSWESFKNGDCFILDLGNNIHQWCGSNSNRYERLKATQVSKGIRDNERSGRARVHVSEEGTEPEAMLQVLGPKPALPAGTEKEDAANRKLAKLYKVSNGTMSVSLVADENPFAQGALKSEDCFILDHGKDGKIFVWKGKQANTEERKAALKTASDFITKMDYPKQTQVSVLPEGGET...
6Q9R_2_k12
0
-4
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176
Q13137
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MEPFRIVIPQADLDDLHRRLDATRWPSEIPGTGWSRGVPLDYLKELVGYWRDGYDWRAAEDRLNTVPQFTTEIDGTNVHFMHIRSAEPDALPMIITHGWPGSVAEFLDVIDPLTNPRAHGGDPADAFHLVIPSLPGFGFSGPTPEPGWNLPRVASAWAELMRRLGYSRYAVQGGDLGAWTSLTLSGVDHEHVVGTHVNFLITPPSGDPADLAGLGEQDLARLQLLAEFGAEGSGYMKIQSTRPQTLSYSLTDSPVGQLAWVVEKFMEWGDTDKSPEDAVDRDRLLTNVMIYWLTATAGSSAHFYYEISDVLPTAPTPPPP...
5F4Z_5_k12
0
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444205
P42212
[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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4LBK_1_k12
0
-4.4
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6360
P18031
[CH3][C@H1][Branch1][C][CH3][CH3]
CC(C)C
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3TXE_1_k12
0
-2.8
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176
P21836
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4NEC_4_k12
0
-3.4
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s719
Q02454
[C@H1][Branch2][Ring2][Ring2][CH2][OH0][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1][Ring2][Ring1][C][OH0][H][Branch2][Ring2][=Branch1][NH0][Branch2][Ring1][P][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1]...
CCCCCCCCCCCCC=CC[C@@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(O)O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC
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2BHI_2_k12
2
-5.2
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s1143
Q96PH1
[CH1][=CH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Ring1][N][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
OC1=CC(c2ccccc2)NC(O)N1
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GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKM
6SZL_1_k12
1
-8.2
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174
Q3Z1Z3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NLIKQLQERGLVAQVTDEEALAERLAQGPIALYCGFDPTADSLHLGHLVPLLCLKRFQQAGHKPVALVGGATGLIGDPSFKAAERKLNTEETVQEWVDKIRKQVAPFLDFDCGENSAIAANNYDWFGNMNVLTFLRDIGKHFSVNQMINKEAVKQRLNREDQGISFTEFSYNLLQGYDFACLNKQYGVVLQIGGSDQWGNITSGIDLTRRLHQNQVFGLTVPLITKADGTKFGKAVWLDPKKTSPYKFYQFWINTADADVYRFLKFFTFMSIEEINALEEEDKNRAQYVLAEQVTRLVHGEEGLQAAKRITECLFSGSLS...
6HB7_2_k12
0
-2.4
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s1089
P29563
[CH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][NH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH1][=CH1][Ring1][=Branch2][=CH1][SH0][CH1][Branch1][Branch2][CH0][=CH1][SH0][CH1][=CH1][Ring1][Branch1][NH0][Ring2][Ring1][Branch1][H]
O=C(C1=CSC(c2ccsc2)N1)n1ccc2ccccc21
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QSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMSLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQ...
4BO6_1_k12
1
-11.8
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s941
P49773
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CN1C=C(Cc2cccs2)C(=C2C=C(Cl)NC(N)N2)N1
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8CO7_6_k12
1
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174
P08311
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7T9R_2_k12
0
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444205
A4GCL9
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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TICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCRLKGIAPLQLGKCNIAGWILGNPECDSLLPASSWSYIVETPNSKNGICYPGDFIDYEELREQLSSVSSFERFEIFPKESSWPKHSTTKGVTAACSHAGKSSFYRNLLWLTKKEDSYPKLSNSYVNKKGKEVLVLWGVHHPSSSKEQQTLYQNENAYVSVVSSNYNRRFIPEIAERPEVKDQAGRINYYWTLLEPGDTIIFEANGNLVAPWYAFALSRGFGSGIITSNASMHECNTKCQTPQGAINSSLPFQNIHPVTIGECPKYVKSAKLRMVTGLRNI...
6OSR_1_k12
0
-3.8
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s676
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1UAL_1_k12
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s674
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7QYE_1_k12
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3NC3_1_k12
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284
P12497
[CH1][=Branch1][C][=OH0][OH0][H]
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753
P49008
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3RCN_1_k12
0
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s106
P0CB42
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8H9X_1_k12
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444205
P13599
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3FRU_4_k12
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753
Q57IS0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5MMA_1_k12
0
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90655273
P59823
[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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4R78_2_k12
2
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277786
P16094
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)c1cccc2ccccc12
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6UEE_1_k12
1
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174
189004
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4OQ0_2_k12
0
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s811
Q02750
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O=C(NOCCO)c1oc2c(c1Nc1ccc(C3CC3)cc1F)=CNCC=2
MdEaLdKdDdDvDqFkEdKfIdSaEwLpGdAaGdNvGfGkVtVwFtKfViSaHrKnPvSvGrLdVtMkAiRkKiLkIgHaLfEdIdKdPpAvIvRqNvQlIqIqRvElLcQvVcLlHcEvCqNdSdPlYaIaVwGhFfYdGgAwFdYdSdDpGrEiIiSmItCiMtEhHdMaDaGlGaSfLqDvQvVlLlKvKlAvGlRaIdPdElQlIvLvGlKvVlSvIlAsVvIlKvGqLqTvYsLcRcEpKvHpKvIfMaHfRvDdVdKaPrSrNqIwLgVhNhSlRvGgEgIiKyLgCdDnFgGdVrSrGpQsLvIvDvSrMsAv...
MELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMAVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTI
4U80_1_k12
1
-8.2
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAdGpNhVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAgMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GE8_1_k12
0
-2
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5414
P39767
[CH2][Branch1][O][CH2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCCCCCCCOCCOCCOCCOCCO
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MISLNGYGRFGLQYVEDRGVGLEDTIISSRLRINIVGTTETDQGVTFGAALAMQWDDGDAFAGTAGNAAQFWTSYNGVTVSVGNVDTAFDSVALTYASAMGYEASSFGDAQSSFFAYNSKYDASGALDNYNGIAVTYSISGVNLYLSYVDPDQTVDSSLVTEEFGIAADWSNDMISLAAAYTTDAGGIVDNDIAFVGAAYKFNDAGTVGLNWYDNGLSTAGDQVTLYGNYAFGATTVRAYVSDIDRAGADTAYGIGADYQFAEGVKVSGSVQSGFANETVADVGVRFDF
8PRN_1_k12
0
-3.6
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176
P0A111
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7FC4_1_k12
0
-2.8
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174
P07798
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VSQVRQNYHSDCEAAVNRMLNLELYASYTYSSMYAFFDRDDVALHNVAEFFKEHSHEEREHAEKFMKYQNKRGGRVVLQDIKKPERDEWGNTLEAMQAALQLEKTVNQALLDLHKLATDKVDPHLCDFLESEYLEEQVKDIKRIGDFITNLKRLGLPENGMGEYLFDKHSVK
4DAS_2_k12
0
-2.4
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s341
Q8I0P1
[CH0][Branch2][Ring2][=C][NH0][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][=CH1][Ring1][O][NH0][Ring2][Ring1][=Branch1][H][=Branch1][C][=OH0][CH0]...
CNC(=O)c1cccc(NC2NC(N)N(C(=O)c3c(F)cccc3OC)N2)c1
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GVEQKLVQLILDEIVEGGAKVEWTDIAGQDVAKQALQEMVILPSVRPELFTGLRAPAKGLLLFGPPGNGKTLLARAVATECSATFLNISAASLTSKYDGELVRALFAVARHMQPSIIFIDEVDSLLSRRLKTEFLVEFDGLPGNDRIVVLAATNRPQELDEAALRRFTKRVYVSLPDEQTRELLLNRLLQKQGSPLDTEALRRLAKITDGYSGSDLTALAKDAALEPIRELNVEQVKCLDISAMRAITEQDFHSSLKRIRRSVAPQSLNSYEKWSQDYGDI
6P12_1_k12
1
-9.1
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753
P28720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDGNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQKKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGL...
6BXF_2_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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AMDDENDRAARAKKGSPFLNTAQAAFYIGLSQRTLEKMRLTGGGPKYRKHGRYVRYHIDELDDWSKGRP
8DGL_1_k12
0
-3.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0]
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174
P41146
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VVIRSDWKKFFSDLQAEGAIVIADERQAKHTLSVFDQERAAKRYSPASTFKIPHTLFALDADAVRDEFQVFRWDGVNRSFAGHNQDQDLRSAMRNSTVWVYELFAKDIGEDKARRYLKQIDYGNVDPSTIKGDYWIDGNLKISAHEQILFLRKLYRNQLPFKVEHQRLVKDLMITEAGRSWILRAKTGWEGRFGWWVGWIEWPTGPVFFALNIDTPNRTDDLFKREAIARAILRSIDALPPNVVIRSDWKKFFSDLQAEGAIVIADERQAKHTLSVFDQERAAKRYSPASTFKIPHTLFALDADAVRDEFQVFRWVNRSF...
3IF6_1_k12
0
-2.7
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s739
P04587
[C@@H1][C@@H1][Branch2][Ring2][=Branch2][NH0][Branch1][=C][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][NH0][Ring1][P][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][Ring1][Branch2][CH2][NH0][Branch1][C][H][CH2][Ring2][Ring1...
O=C1C(=O)N(Cc2cccc(O)c2)[C@H]2CNC[C@H]2N1Cc1cccc(O)c1
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
3QIH_2_k12
1
-10.5
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174
P27695
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ALYEDPPDQKTSPSGKPATLKICSWNVDGLRAWIKKKGLDWVKEEAPDILCLQETKCSENKLPAELQELPGLSHQYWSAPSDKEGYSGVGLLSRQAPLKVSYGIGDEEHDQEGRVIVAEFDSFVLVTAYVPNAGRGLVRLEYRQRWDEAFRKFLKGLASRKPLVLCGDLNVAHEEIDLRNPKGNKKNAGFTPQERQGFGELLQAVPLADSFRHLYPNTPYAYTFWTYMMNARSKNVGWRLDYFLLSHSLLPALCDSKIRSKALGSDHCPITLYLAL
5WN4_1_k12
0
-2.4
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s17
P02791
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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2DBT_1_k12
2
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445318
P9WPZ9
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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3GJC_1_k12
2
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753
O04116
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5QBQ_2_k12
0
-3.1
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s200
Q09472
[C@H1][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Ring1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][C...
CCCCCCC=CCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
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DLCQECEDIVHLLTKMTKEDAFQEAIRKFLEQECDILPLELLVPECRQVLDVYLPLVIDYFQSQINPKAICNHVGLCPDLCQECEDIVHLLTKMTKEDAFQEAIRKFLEQECDILPLELLVPECRQVLDVYLPLVIDYFQSQINPKAICNHVGLCP
6VZD_1_k12
2
-5.6
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5288834
P00327
[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
SdTcAaGqKhVkIdKwCfKwAfAfVwLaWaEaEaKpKdPgFtSdItEdEiVkEiVfAgPhPeKaAaHqEkVfRkIwKqMfVfAkTfGkIdCdRvSvDqDvHcVpVnShGqTlLaVdTaPdLdPrVaIqAdGtHfEqAgAkGtIfVtEcSqIyGhEpGpVhTdTqVdRgPgGgDfKiVkIhPfLaAlTqPfQqCpGcKpCdRpVqCnKpHdPpEqGhNaFnCdLpKqNwDcLrSpMpPhRqGqTdMaQsDvGsTaShRrFmTaCdRpGnKhPgIgHgHyFhLsGqThSrTrFrSiQsYmTdVmVgDgEnIrSgVmAaKgIa...
STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLATPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
1MGO_3_k12
0
-3.9
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753
P01764
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KIPGYTYGETENRAPFNLEDLKLLKEAVMFTAEDEEYIQKAGEVLEDQVEEILDTWYGFVGSHPHLLYYFTSPDGTPNEKYLAAVRKRFSRWILDTSNRSYDQAWLDYQYEIGLRHHRTKKNQTDNVESVPNIGYRYLVAFIYPFTATMKPFLARKGHTPEEVEKMYQAWFKATTLQVALWSYPYVKYGDF
3R0G_1_k12
0
-3.1
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72042093
P51159
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CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)c(OC)c1
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8P3I_2_k12
0
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753
O34886
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7QCI_2_k12
0
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176
P49587
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SAHHLRVGIDVGTHSVGLATLRVDDHGTPIELLSALSHIHDSGSAVSRVAPDPLPGQGSFRRAPKCDPEFQRFRIISIVANLRISETKGENRPLTADERRHVVTFLTEDSQADLTWVDVAEKLGVHRRDLRGTRSAARPPIDATDRIMRQTKISSLKTWWEEADSEQRGAMIRYLYEDPTDSECAEIIAELPEEDQAKLDSLHLPAGRAAYSRESLTALSDHMLATTDDLHEARKRLFGVDDSWAPPAEAINAPVGNPSVDRTLKIVGRYLSAVESMWGTPEVIHVEHVRDGFTSERMADERDKANRRRYNDNQEAMKKI...
4OGC_2_k12
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444205
P0C8E4
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5HRT_2_k12
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439235
P10539
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][CH1][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
N[C@@H](CC=O)C(=O)O
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2GZ3_1_k12
0
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176
P10474
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
6HNR_4_k12
0
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444205
Q13043
[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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8AI7_3_k12
0
-3.7
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s131
Q06187
[CH0][Branch2][Ring1][P][NH0][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch2][Ring1][Ring1][CH0][=CH0][Branch1][Ring2][SH0][Ring1][Branch1][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][Ring1][Branch2][CH2][CH2][Ring1][#C][=CH1][CH1][=CH1][CH0][Branch2][Ring2][C][CH0][=CH1][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][C...
Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC2C=CNCN2)c1=O
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SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEN
5VGO_2_k12
1
-12.4
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447053
P05164
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1D2V_5_k12
0
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8117
A0QWG5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GKTRRAEVAGGGFAGLTAAIALKQNGWDVRLHEKSSELRAFGAGIYLWHNGLRVLEGLGALDDVLQGSHTPPTYETWMHNKSVSKETFNGLPWRIMTRSHLHDALVNRARALGVDISVNSEAVAADPVGRLTLQTGEVLEADLIVGADGVGSKVRDSIGFKQDRWVSKDGLIRLIVPRMKKELGHGEWDNTIDMWNFWPRVQRILYSPCNENELYLGLMAPAADPRGSSVPIDLEVWVEMFPFLEPCLIEAAKLKTARYDKYETTKLDSWTRGKVALVGDAAHAMCPALAQGAGCAMVNAFSLSQDLEEGSSVEDALVAW...
4H2P_4_k12
0
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s701
O95696
[OH0][=CH0][Branch1][S][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Ring1][Branch2][CH3]
CC1=C(CC(=O)NC2C=CC=CN2)C(C)NN1C
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8S47_1_k12
2
-5.5
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753
Q9XB59
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SEIVKFNPVMASGFGAYIDHRDFLEAKTETIKNLLMRQGFVVVKNLDIDSDTFRDIYSAYGTIVEYVGFGYRDTLKLEGEKGKIVTGRGQLPFHADGGLLLSQVDQVFLYAAEIKNVKFRGATTVCDHALACQEMPAHLLRVLEEETFEVRVLWFKVPVFTDLGWVRKMLIYFPFDEGQPASWEPRIVGFTDHETQAFFQELGAFLKQPRYYYKHFWEDGDLLIMDNRRVIHEREEFNDDDIVRRLYRGQTADSEIVKFNPVMASGFGAYIDHRDFLEAKTETIKNLLMRQGFVVVKNLDIDSDTFRDIYSAYGTIVEYA...
4OJ8_2_k12
0
-3.8
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s729
P23819
[P@][=Branch1][C][=OH0][Branch2][=Branch1][Ring1][OH0][P@][=Branch1][C][=OH0][Branch2][Branch1][=Branch2][OH0][CH2][C@H1][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch...
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H](S)C[C@@](C)(O)CC(=O)O
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LDSRLPAFRNLSPAARLDHIGQLLGLSHDDVSLLANAGALPMDIANGMIENVIGTFELPYAVASNFQINGRDVLVPLVVEEPSIVAAASYMAKLARANGGFTTSSSAPLMHAQVQIVGIQDPLNARLSLLRRKDEIIELANRKDQLLNSLGGGCRDIEVHTFADTPRGPMLVAHLIVDVRDAMGANTVNTMAEAVAPLMEAITGGQVRLRILSNLADLRLARAQVRITPQQLETAEFSGEAVIEGILDAYAFAAVDPYRAATHNKGIMNGIDPLIVATGNDWRAVEAGAHAYACRSGHYGSLTTWEKDNNGHLVGTLEMP...
4I4B_3_k12
1
-9
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174
Q6DPI6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6YOO_1_k12
0
-2.6
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679
Q9K3S8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4NSH_2_k12
0
-2
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447315
P29274
[C@@H1][Branch1][=Branch1][CH0][Branch1][C][OH1][=OH0][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH1]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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5OLZ_6_k12
0
-3.7
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s668
P02945
[C@@H1][Branch2][Ring2][=Branch2][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][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][Branch1][Ring1][OH0][H][OH0][Ring1][O][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Bra...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTG...
8AK7_2_k12
1
-11.9
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s675
Q5GS31
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NC1=C2NCN([C@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)C2NCN1
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PAGRQAGQQATVDRLRTQVTGFLSGALGKLQALSAQNMDPELAQFRVLDVDRAIMPLLIVAENARNPGLNLVPLHMDMAEDEEVRTQPPMAGSRHIAEFVASARPGRYRAVIDDGSHTRAADIRKDASGTSVIVVDPLRKEKDESAYVDYADNVNMEFGEHAKCAFIPVDIQKSFFDARILSLSLALKMHDKDDAFAAFHETLRNGGDPSHHVSRAQQTEELGATLVLDGAPLVDARMMKHGQAASSVSRYLGNHPEQSTVPVNKRNETLGERTTRHLVKRKVRNGETKEITFSNSVEQKRIALLNRAASYVNSAPPPVV...
5W3Y_2_k12
1
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s395
P23724
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C[C@H]1O[C@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](N3CNC4=C3NC(N)NC4=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1N
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ASLAIGGVVIIGGGGHAKVVIESLRACGETVAAIVDADPTRAVLGVPVVGDDLALPMLREQGLSRLFVAIGDNRLRQKLGRKARDHGFSLVNAIHPSAVVSPSVRLGEGVAVMAGVAINADSWIGDLAIINTGAVVDNDCRLGAACHLGPASALAGGVSVGERAFLGVGARVIPGVTIGADTIVGAGGVVVRDLPDSVLAIGVPAKIKGD
4EAA_1_k12
1
-7.8
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8222
P16213
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCCCC
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PTVKEIKSLQNFNRIAGVFHLLQMLAVLALANDFALPMTGTYLNGPPGTTFSAPVVILETPVGLAVALFLGLSALFHFIVSSGNFFKRYSASLMKNQNIFRWVEYSLSSSVMIVLIAQICGIADIVALLAIFGVNASMILFGWLQEKYTQPKDGDLLPFWFGCIAGIVPWIGLLIYVIAPGSTSDVAVPGFVYGIIISLFLFFNSFALVQYLQYKGKGKWSNYLRGERAYIVLSLVAKSALAWQIFSGTLIPAL
6SU4_1_k12
2
-5.8
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8117
P21836
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4I1O_1_k12
0
-3.8
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s627
A0M500
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH0][Branch2][Branch1][Ring1][NH0][Branch2][Ring1][#Branch1][C@H1][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=Branch1][CH2][CH2][CH2][OH0][CH3][OH0][Ring1][=C][CH1][Branch1][P][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1]...
COCCC[C@H]1O[C@@H](N2C3=C(NC2NCc2ccc(Cl)cc2)C(N)NCN3)[C@H](O)[C@@H]1O
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KAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPKVQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEELCSDLFRSTLEPVEKALR...
5MKS_1_k12
1
-8
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s659
P0A1F6
[ClH0][CH0][=CH0][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=CH1][CH1][=CH1][Ring1][O]
Clc1cccc2c1NCN2
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7H7O_2_k12
0
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753
P30656
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8AXW_4_k12
0
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176
P03300
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4NLQ_2_k12
0
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8117
P0DTC2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7SXQ_1_k12
0
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446996
P01857
[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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4KU1_1_k12
0
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8117
Q9KIG4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6SIZ_3_k12
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15600
P0DTD1
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
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5H2P_4_k12
0
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s47
P04637
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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6MR6_1_k12
2
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s92
O34340
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ARRRVVLTGFGVISSIGTGVEEYTAGLRAGRSGARPITRFDTEGFGQNTACEVPDFEPGRWIHHVPLDDMGRAGQYAVAAARMAVDDAGLTEDDLGERQAVITVGTTDGESHDIAVLLEQELAAGDPEAMDPVLARRINAGRLSTVIARELRMPNVEATTVTTACAAGNYSVGYGLDSIRSGEVDIALCGGADAVCRKAFALFKRFGALTPDVVRPFDKDRQGILTGEGAGILVLESLESALARGARIHAEVLGYGLSCDAAHPTAPNRDGIARGIRLALDDAGVEQEEIDFISAHGTGTKANDKTESAAIVDVYGDAPP...
6KXF_1_k12
1
-7.6
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176
P29476
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4V3Z_2_k12
0
-3
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2969
Q9I3D1
[CH2][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC(=O)O
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2BXP_1_k12
2
-5.9
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s249
P41143
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4JAI_1_k12
1
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s136
P46562
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QFNDILAALDIDLAQWKGNALTARSPLDGATLATLAVDTPADAERKIDAAHDAFLKWRTVPAPVRGELVRVFGNVLREHKAELGRLVTLEAGKITSEGLGEVQEMIDICDFAVGLSRQLYGLTIASERPGHRMMETWHPIGVCGVISAFNFPVAVWAWNAALAFVCGDSVVWKPSEKTPLTAIACHVLLQKALREFEKTHPGVAPAELGQLVLGMRDVGEVLTASKKVPVVSATGSVRMGQEVAKVLSQRLARGILELGGNNGMIVAPSADLDLVVRAVTFAAVGTAGQRCTTLRRLIVHRSLVEQLLPRIEKAYASVKV...
6DBB_2_k12
1
-8
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174
P19172
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4KPJ_1_k12
0
-3.1
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90655273
Q38J50
[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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SQKVFGITGPVSTVGATAAENKLNDSLIQELKKEGSFETEQETANRVQVLKILQELAQRFVYEVSKKKNMSDGMARDAGGKIFTYGSYRLGVHGPGSDIDTLVVVPKHVTREDFFTVFDSLLRERKELDEIAPVPDAFVPIIKIKFSGISIDLICARLDQPQVPLSLTLSDKNLLRNLDEKDLRALNGTRVTDEILELVPKPNVFRIALRAIKLWAQRRAVYANIFGFPGGVAWAMLVARICQLYPNACSAVILNRFFIILSEWNWPQPVILKPIEDGPLQVRVWNPKIYAQDRSHRMPVITPAYPSMCATHNITESTKK...
3C66_2_k12
0
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753
Q4D3W2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6EBS_2_k12
0
-4.3
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62551
Q01853
[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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DEKEALAKLMESAESCMPEVGATDADLQEMVKKQPASTYAGKCLRACVMKNIGILDANGKLDTEAGHEKAKQYTGNDPAKLKIALEIGDTCAAITVPDDHCEAAEAYGTCFRGEAKKHGLL
6QQ4_2_k12
0
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3032282
Q6J8F6
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CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
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GSLYLWIDAHQARVLIGFEEDILIVSEGKMAPFTHDFRKAQQRMPAIPVNIHSMNFTWQAAGQAEYFYEFLSLRSLDKGIMADPTVNVPLLGTVPHKASVVQVGFPCLGKQDGVAAFEVDVIVMNSEGNTILKTPQNAIFFKTCQQAECPGGCRNGGFCNERRICECPDGFHGPHCEKALCTPRCMNGGLCVTPGFCICPPGFYGVNCDKANCSTTCFNGGTCFYPGKCICPPGLEGEQCE
2YGQ_4_k12
2
-6.7
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s77
O52866
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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4GWY_2_k12
1
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s148
P0CU75
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5J6B_1_k12
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657014
Q8CHT0
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6NBL_1_k12
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s198
Q16763
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C[C@H]1CS[C@@H]([C@H](C=O)NC(=O)[C@H](N)c2ccccc2)N[C@H]1C(=O)O
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5HLA_2_k12
1
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445395
Q08210
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bran...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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YNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFS...
4ORM_4_k12
1
-12.2
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174
O14965
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6C86_1_k12
0
-2.9
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7848
Q6NS38
[CH2][Branch1][Ring1][CH2][CH3][SH0][H]
CCCS
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MSWRHIRAEGLDSSYTVLFGKAEADEIFQELEKEVEYFTGALARVQVFGKWHSVPRKQATYGDAGLTYTFSGLTLSPKPWIPVLERIRDHVSGVTGQTFNFVLINRYKDGSDHICEHRDDERELAPGSPIASVSFGASRDFVFRHKDSRGKSPSRRVAVVRLPLAHGSLLMMNHPTNTHWYHSLPVRKKVLAPRVNLTFRKILL
3S57_2_k12
0
-1.8
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311
P9WJF1
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3GBD_2_k12
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439352
P04629
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
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5H3Q_1_k12
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8117
P0DTC1
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OCCOCCO
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7F7D_1_k12
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753
Q8X1D8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2O2P_1_k12
0
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s55
Q54450
[CH2][Branch1][=N][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCCNC1CCCCC1
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7EMR_1_k12
2
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5288845
P49058
[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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5UWX_4_k12
0
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8200
P25321
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985
Q8CM25
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4A1H_1_k12
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