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
1567
P9WKD3
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQLGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
234L_1_k12
0
-2
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753
P00488
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PPNNSNAAEDDLPTVELQGVVPRGVNLQEFLNVTSVHLFKERWDTNKVDHHTDKYENNKLIVRRGQSFYVQIDFSRPYDPRRDLFRVEYVIGRYPQENKGTYIPVPIVSELQSGKWGAKIVMREDRSVRLSIQSSPKCIVGKFRMYVAVWTPYGVLRTSRNPETDTYILFNPWCEDDAVYLDNEKEREEYVLNDIGVIFYGEVNDIKTRSWSYGQFEDGILDTCLYVMDRAQMDLSGRGNPIKVSRVGSAMVNAKDDEGVLVGSWDNIYAYGVPPSAWTGSVDILLEYRSSENPVRYGQCWVFAGVFNTFLRCLGIPARI...
5MHN_1_k12
0
-3.5
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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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RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTTVMALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIH...
4DXX_2_k12
0
-2.8
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6503
P9WGM1
[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
SdPfReVeLeVeVeDaDqDpSvDvVvLqAvSvLlEcRvGlLvRvLvSvGpFyErVyAdTyAyVnDaGlAvErAvLvRvSvAcTvEpNpRnPgDqAaIyVeLaDeIaNdMhPpVpLaDgGlVlSrVsVlTlAvLcRvAvMvDvNnDqVrPaVyCeVyLeSeAaRpSpSpVvDvDrRvVlAsGnLvEqAsGaAhDqDhYyLdVyKpPpFdVdLvAvEvLvVvAqRlVvKvAlLcLnRvRqRgGpSaTfApTaSdSdSqEdTwIfTdVaGpPqLwEtVqDhIrPvGvRlRfAiRaVgNvGpVhDtVqDdLgThKpRlElFsDn...
SPRVLVVDDDSDVLASLERGLRLSGFEVATAVDGAEALRSATENRPDAIVLDINMPVLDGVSVVTALRAMDNDVPVCVLSARSSVDDRVAGLEAGADDYLVKPFVLAELVARVKALLRRRGSTATSSSETITVGPLEVDIPGRRARVNGVDVDLTKREFDLLAVLAEHKTAVLSRAQLLELVWGYDFAADTNVVDVFIGYLRRKLEAGGPRLLHTVRGVGFVLRMQ
1YS7_1_k12
0
-3.4
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90655273
P32882
[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
MdRaEaCeIeSeIeHaVkGeQlAqGsVlQvIlGvNvAlClWvEvLlYvCcLvEvHqGvIaQaPlDlGqQaMrPvSpDdKpTdIaGaGdGdDdDaSlFqNvTnFaFwShEhThGnAvGrKgHtVaPgRrAyVaFyVeDfLaEdPcTpVrIcDvEcVcRcTdGdTsYnRnQnLrFdHdPpElQrLyIyTyGhKhEdDhAqAaNqNfYqAlRcGqHaYfTvIpGlKvEvIcIlDvLsVvLvDvRsInRvKvLsAvDvQpCtTpGhLhQqGaFyLeVyFeHaSeFlGrGrGnTtGsSqGrFnTvSlLnLnMlEvRvLcScVvDv...
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5S52_2_k12
0
-4.8
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s129
O28972
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][R...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
PdLfSdHkLdRkLaTwAeRaLeNdTpSdAlLlDqSaRqRlGfVeVkReLaHaPlElVvLcAlAqLrGvIhRdEaWqDaAkVkAwLkTaGdTvRhTiTdAiAgVgAyGfVhAhGdPpGpVdPfArGrTyAmLyLhDhDdVqTvLcSvNqArGvVhRdEhNrAhAmViLmViShPgVdTaVaYaGaAwRlSeVwTaVkSaGdSdRpLvAcTqQpSpIpSdPqAvTnLvRlMlAlLqLaGlKhVkMdTaVaGfDgTkVhSfLsLdPsRdDdSpAdAlTlSvAvLqAcSvSlVlGpInTdWdThSgEdLiLmTgVtThAdVtDp...
PLSHLRLTARLNTSALDSRRGVVRLHPEVLAALGIREWDAVALTGTRTTAAVAGVAGPGVPAGTALLDDVTLSNAGVRENAAVLVSPVTVYGARSVTVSGSRLATQSISPATLRMALLGKVMTVGDTVSLLPRDSAATSALASSVGITWTSELLTVTAVDPPGTVSVQPNSVVSWGPPTGRHTVSPQRSEQPVSFDDVKVTHPQAVKLDEWLRLSLDEPELLKTLGATPHLGVLVSGPAGVGKATMVRAVCASRRVVELDGPEVGALQVDERLRSVTSAVAAVTESGGVLFIADVDALLPAGNEMRPPEPVATLILAELR...
5E7P_1_k12
1
-7.8
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444205
P06276
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4TPK_1_k12
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753
P0DOX7
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OCC(O)CO
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7EGN_2_k12
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Q08638
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPDAKVSFVERDLPKTAMGWEIVP...
2J7D_2_k12
0
-3
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGF...
4YCY_2_k12
0
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3776
P71615
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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GSGMDEIVKVLSQHDRILVVGHIMPDGDCVSSVLSLTLGLEKLGKEVKAAVDYKIPYVFEKFPYIDKIEENPNFDPELLVVVNASSPDRIGKFQDLLDKVPSVVIDHHSTNTNFGNWNWVDPSFAATAQMIFRINKALGVEYDSNLATLNYLGIATNTGFFRHSNADVRVFEDAYKLVKMGADAHFVAKEILENKRFEQFKLFAEVLERLQLLENGKIAYSYIDYDTYLRHNCTDEDSAGFVGELRSIRGVEVAVLFMEFPRGKIHVSMRSKDWFNVNEVAFELGGGGHPRAAGVTFEGKKIEEVIPRVINHLLKKFKEG...
5O58_2_k12
0
-2.6
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s723
Q9FD71
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1YSL_1_k12
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445395
Q76L33
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5X4T_1_k12
1
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9060
O53512
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N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
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5E7Z_3_k12
2
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356
P15057
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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2X4M_1_k12
0
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174
Q9KEI9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DOI_1_k12
0
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s128
Q16539
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][#C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][H]...
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
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NLYFQGSKFSAKRLPSTRLGTFLENRVNDFLRRQNHPESGEVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKALFAFEEIDGVDLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCLRTAVYHEILIGYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWFKKMLDKAVSERIVHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESIKESSQKLYATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLARDKHLEFSSLRRAQWSTMCMLVELH...
6PF1_2_k12
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P00952
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1567
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446875
P27034
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O[C@H]1[C@H](O)COC[C@@H]1O
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5E76_3_k12
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s685
Q8DCF5
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ONCc1ccc(-c2ccc(O)cc2)c(Cl)c1O
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5TLL_1_k12
1
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753
Q183R7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPpHpMdSqFaNdKlNqGlClLvVqFlVlSvRvLvWcDvLlDpKvLvGcMpFqHaHdPdVdSdAcEvEvLpPvDcYlHcTvVqIdKvRdPeVhDgLsSvSnIlRnDvGcIsEvKvGvTvYqApTgDpVvDsVsQvNvDvVvAvRvMnIlTvNsAqLcErYvNdAdKpGpSdTpWsYvQvEsAsMvSvFcRvKvTcYsLvDvLsAsRvQvSsGpLhVdVdSdFaNdKlNqGlClLvVqFlVlSvRvLvWcDvLlDpKpLvGcMpFqHaHdPdVdSdAcEvErLvPvDcYlHcTvVqIdKpRdPeVhDgLsSvSvIlRnDv...
GPHMSFNKNGCLVFVSRLWDLDKLGMFHHPVSAEELPDYHTVIKRPVDLSSIRDGIEKGTYATDVDVQNDVARMITNALEYNAKGSTWYQEAMSFRKTYLDLARQSGLVVSFNKNGCLVFVSRLWDLDKLGMFHHPVSAEELPDYHTVIKRPVDLSSIRDGIEKGTYATDVDVQNDVARMITNALEYNAKGSTWYQEAMSFRKTYLDLARQSGLVVDD
4PKL_1_k12
0
-3.2
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753
P19247
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdAfHkVwTfLkQfSfLpSlNdNpDfLkCtLwDfVfYpGaEpNpGrDaKsTlVdAaGvGtSfViNwGiWdSgCdHdGpSpWqNgQrVmWwGdLqDdKpElEqRwYtRaSgRsVsAdSpDqRwCtLwTfVqNdApDvKqTtLtTtVtEhQgCdGdAnNdLqArQrKhWwYdWdEdGqDqKwLiIwSgRsYdVdDdGdNvNpTfRiYwLtLfNaIhVdGdGdRgNgVtQgVtTdPgEpNvEpAhNpQrArRgWiKdPtTgLtQdQd
MAHVTLQSLSNNDLCLDVYGENGDKTVAGGSVNGWSCHGSWNQVWGLDKEERYRSRVASDRCLTVNADKTLTVEQCGANLAQKWYWEGDKLISRYVDGNNTRYLLNIVGGRNVQVTPENEANQARWKPTLQQ
4OWL_3_k12
0
-3.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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753
Q6XHI1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdVaYaQeVqKqDeQdEvDsFvTvKvQvLlNvEvAlGpNqKaLkVeVkIeDwFeYaAaTpWvCdGdPqClKvMvIcAvPvKvLvEvEvLvScQvSpMdSpDrVyVhFyLyKyVyDhVcDvEnCyEvDvIvAcQvDvNvQvIdAdCaMhPtTkFiLfFiMdKgNnGrQdKtLdDdSiLdShGtAnNdYvDvKvLvLvEvLvVnEvKvNpKd
MVYQVKDQEDFTKQLNEAGNKLVVIDFYATWCGPCKMIAPKLEELSQSMSDVVFLKVDVDECEDIAQDNQIACMPTFLFMKNGQKLDSLSGANYDKLLELVEKNK
3ZZX_2_k12
0
-4.1
[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
73010405
P39051
[NH0][Branch1][O][CH2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH0][=CH0][Branch2][Ring1][Ring1][CH0][=CH0][Ring1][O][CH2][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][Ring1][#Branch2][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][P]
NC(=O)Cn1c2c(c3cc(Cl)ccc31)CC[C@@H](C(=O)O)C2
MdKkFaTkVaEwRlEvHqLvLqKvPqLlQcQlVqSqGvPpLaGdPpIlLlGqNkLwLkLwQwVdAdDdGqTwLtSwLtTwGhTdDpLqEfMkEmMkViAfRiVdAgLgVpQdPdHtEdPtGdAmTwTiVfPrAsRvKvFvFnDvIvCsRvGpLdPdEhGgAwEmIwAiVwQdLdEdGdEqRwMiLwViRdStGdRnSdRiFdStLtSgTiLdPgAsAvDpFdPdNdLhDdDdWfQdSfEdVwEkFdTkLaPwQlAvTvMlKlRlLqIcElAqTwQvFvSaMaAdHpQdDdVpRvYqYlLrNqGfMwLkFfEwTdEdGaEq...
MKFTVEREHLLKPLQQVSGPLGPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVL...
4OVG_4_k12
2
-6.7
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753
Q9ZEU2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Z39_1_k12
0
-3.8
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753
P00760
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3A8B_2_k12
0
-3.3
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679
Q8JUX6
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7H9J_1_k12
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25023712
P0DP35
[CH0][Branch2][Ring1][Ring1][C@@][Branch1][Ring1][OH0][H][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][OH0][Ring1][#Branch2][=CH1][CH1][=CH0][Branch2][Ring1][=C][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Ring1][C@@][Branch1][Ring1][OH0][H][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][OH0][Ring1][#Branc...
C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@@]4(O)C[N+](C)(C)CCO4)cc3)cc2)C1
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EQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLW...
3G15_1_k12
1
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8200
Q9K3S8
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MTAVEFIEPLTHEEGVSQATKLFVDTYGAAPEGVWAAPGRVNLIGEHTDYNAGLCLPIALPHRTFIALKPREDTKVRVVSGVAPDKVAEADLDGLKARGVDGWSAYPTGVAWALRQAGFDKVKGFDAAFVSCVPLGSGLSSSAAMTCSTALALDDVYGLGYGDSDAGRVTLINAAIKSENEMAGASTGGLDQNASMRCTEGHALLLDCRPELTPLENVSQQEFDLDKYNLELLVVDTQAPHGQYAQRRATCEEAAKILGVANLRVTADGISKADDQFQALKETLDALPDETMKKRVRHVVTEIERVRSFVRAFAQGDIKA...
6TEP_3_k12
0
-3.1
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444205
P00720
[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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NLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGPKK
7WQV_1_k12
0
-4.7
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445557
P29373
[C@][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][Ring2][Ring1][=Branch2]
O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O
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HVNKVALIGAGFVGSSYAFALINQGITDELVVIDVNKEKAMGDVMDLNHGKAFAPQPVKTSYGTYEDCKDADIVCICAGANQKPGETRLELVEKNLKIFKGIVSEVMASGFDGIFLVATNPVDILTYATWKFSGLPKERVIGSGTTLDSARFRFMLSEYFGAAPQNVHAHIIGEHGDTELPVWSHANVGGVPVSELVEKNDAYKQEELDQIVDDVKNAAYHIIEKKGATYYGVAMSLARITKAILHNENSILTVSTYLDGQYGADDVYIGVPAVVNRGGIAGITELNLNEKEKEQFLHSAGVLKNILKPHFNKHVNKVAL...
3PQD_1_k12
1
-7.7
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444205
P29477
[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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PVATNGERFPWQELRLPSVVIPLHYDLFVHPNLTSLDFVASEKIEVLVSNATQFIILHSKDLEITNATLQSEEDSRYMKPGKELKVLSYPAHEQIALLVPEKLTPHLKYYVAMDFQAKLGDGFEGFYKSTYRTLGGETRILAVTDFEPTQARMAFPCFDEPLFKANFSIKIRRESRHIALSNMPKVKTIELEGGLLEDHFETTVKMSTYLVAYIVCDFHSLSGFTSSGVKVSIYASPDKRNQTHYALQASLKLLDFYEKYFDIYYPLSKLDLIAIPDFAPGAMENWGLITYRETSLLFDPKTSSASDKLWVTRVIAHELA...
7NSK_2_k12
0
-3.8
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s593
Q54765
[OH0][Branch2][=Branch1][=C][P@][=Branch1][C][=OH0][Branch2][=Branch1][Branch1][OH0][P@@][=Branch1][C][=OH0][Branch2][Branch1][O][OH0][CH2][C@@H1][C@@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Bra...
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MFGLIGHLTSLEQARDVSRRMGYDEYADQGLEFWSSAPPQIVDEITVTSATGKVIHGRYIESCFLPEMLAARRFKTATRKVLNAMSHAQKHGIDISALGGFTSIIFENFDLASLRQVRDTTLEFERFTTGNTHTAYVICRQVEAAAKTLGIDITQATVAVVGATGDIGSAVCRWLDLKLGVGDLILTARNQERLDNLQAELGRGKILPLEAALPEADFIVWVASMPQGVVIDPATLKQPCVLIDGGYPKNLGSKVQGEGIYVLNGGVVEHCFDIDWQIMSAAEMARPERQMFASFAEAMLLEFEGWHTNFSWGRNQITIE...
6JZZ_1_k12
1
-10.4
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s674
Q9N2B1
[CH0][Branch2][Ring2][=N][CH0][Branch2][Ring2][Branch2][NH0][Branch1][C][H][C@H1][C@H1][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][H][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][Ring2][Ring1][Ring1][=OH0][=CH1][CH1][=CH0][Branch2][Ring2][R...
CC1(C)CCCN[C@@H]1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)C3=CCNC=C3)cc2)c1F
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GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKEIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIQVTDFGLAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKG...
1XHA_1_k12
1
-15.1
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679
P13738
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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6R38_1_k12
0
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s99
Q5R651
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8R2J_2_k12
1
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s786
Q8TDB6
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5FI2_1_k12
1
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4QSK_2_k12
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Q9NR97
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OCCN1CCN(CCS(O)(O)O)CC1
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4S0W_1_k12
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Q70LL3
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s614
Q928B5
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NC1=C2NCN([C@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
VdKaPaGaEaKeFwDqVeIeIeVeGaLaGaPlAlAsYlGlAlAlLlYqSlAlRvYlMvLtKqTyLeVyIeGhEaTdPqGhGvQcLlTvElAaGaIfVfDcDpYaLpGpLdIhErIhQgAsSvDvMvIsKvVvFsNvKvHnIsEcKvYsEpVhPhVyLhLhDfIaVfEdKaIkEaEvFtVwVtKqTtKdRpKrGhEiFyKhAhDvSfVyIeLyGaIhGaVfKaRwRdKdLqGdVaPaGpEvQvEvFaArGvRfGfIeSaYaCqSlVvCgDcAlPqLvFaKaNaRwVeVeAeVeIeGaGqGeDqSrArLlEvGsAlEvIvLn...
VKPGEKFDVIIVGLGPAAYGAALYSARYMLKTLVIGETPGGQLTEAGIVDDYLGLIEIQASDMIKVFNKHIEKYEVPVLLDIVEKIEEFVVKTKRKGEFKADSVILGIGVKRRKLGVPGEQEFAGRGISYCSVCDAPLFKNRVVAVIGGGDSALEGAEILSSYSTKVYLIHRRDTFKAQPIYVETVKKKPNVEFVLNSVVKEIKGDKVVKQVVVENLKTGEIKELNVNGVFIEIGFDPPTDFAKSNGIETDTNGYIKVDEWMRTSVPGVFAAGDCTSAWLGFRQVITAVAQGAVAATSAYRYVTEK
3F8P_1_k12
1
-9.2
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753
Q5R9P5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SLDLQGSIDYSTLAAGKDFGGVYSSNPLALIRPSGADDVARVLKSACRSSNLTVAARGNGHSINGQAMADGGIVLDMRSTEGNHFKILRGDHYADVSGGALWEDILMRCVSEYGLAPRSWTDYLRLTVGGTLSNAGVSGQAFRYGPQSSNVTELDVVTGKGDFLTCSPTQNSDLFFGALGGLGQFGVITRARIPLEPAPDMVRWIRMVYAEFEDFSRDAEWLVTQPEKESFDYVEGFAFVNSDSPADGWPSVPLNHMMTTPIHSGHQLLYCLELALHFNHSNSSSTVDSVVKRLIGGLRYMKGFKYEVDLSYVEFVMRVK...
6C80_1_k12
0
-3.3
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174
P9WN21
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6TJT_1_k12
0
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7259
Q99044
[NH0][Branch1][=N][CH0][=CH1][CH0][Branch1][C][CH3][=CH1][CH1][=CH0][Ring1][#Branch1][CH3][Branch1][C][H][H]
Cc1ccc(C)c(N)c1
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GIGPVADLTITNAAVSPDGFSRQAVVVNGGTPGPLITGNMGDRFQLNVIDNLTNHTMLKSTSIHWHGFFQKGTNWADGPAFINQCPISSGHSFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPAADLYDVDNDDTVITLVDWYHVAAKLGPAFPLGADATLINGKGRSPSTTTADLSVISVTPGKRYRFRLVSLSCDPNYTFSIDGHNMTIIETDSINTAPLVVDSIQIFAAQRYSFVLEANQAVDNYWIRANPNFGNVGFTGGINSAILRYDGAAAVEPTTTQTTSTAPLNEVNLHPLVATAVPGSPVAG...
1KYA_2_k12
0
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56965231
Q8DZV4
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Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc2c1=O
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7R3V_4_k12
1
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s104
P55245
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4R4Q_1_k12
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s59
Q58779
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2EJJ_2_k12
1
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447053
P06276
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6SAM_2_k12
0
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439709
Q04957
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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3TAR_2_k12
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679
Q6N8N2
[OH0][=S@][Branch1][C][CH3][CH3]
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5AL0_2_k12
0
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444205
Q96PN6
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8D3T_3_k12
2
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38894039
P31947
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7NXW_1_k12
1
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92974151
A2QSY5
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4YFU_1_k12
2
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446996
A7LXS9
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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4CUC_1_k12
2
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124657
Q06124
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#Branch2]
OC[C@H]1OCC[C@@H]1O
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4E52_1_k12
0
-4.1
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753
O59896
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
VdEfVfLdEdVfKdTdGdVdDpSfIkTdEkVdEwCdFkLwTfPwEaMqGqDcPpDdEpHvLdRrGqFkSaKdSfIdSdIdSdDpTdFlElSpDaSePdNdRlDsMqLfPtCfYkStVkAdRkIdPfLaPdNdLdNpIvLkMwWkEfAwVwTkLkKdTkEfVfIpGdVvTcSvLqMvNpVqHpSdNqGaQaAaTpHdDvNpGhAtGhKdPtVfQfGfTkSkFkHkFkFkSkVkGaGlEfAfLfEkLkQfGwVaLaFcNrYqRsThKhYyPyDpGqTaIdFaPaKpNpAgTdVvQcSsQnVpMhNdTrEvHrKiAdYtLpDp...
VEVLEVKTGVDSITEVECFLTPEMGDPDEHLRGFSKSISISDTFESDSPNRDMLPCYSVARIPLPNLNILMWEAVTLKTEVIGVTSLMNVHSNGQATHDNGAGKPVQGTSFHFFSVGGEALELQGVLFNYRTKYPDGTIFPKNATVQSQVMNTEHKAYLDKNKAYPVECWVPDPTRNENTRYFGTLTGGENVPPVLHITNTATTVLLDEFGVGPLCKGDNLYLSAVDVCGMFTNRSGSQQWRGLSRYFKVQLRKRRVKNEVLEVKTGVDSITEVECFLTPEMGDPDEHLRGFSKSISISDTFESDSPNRDMLPCYSVARI...
3NXD_4_k12
0
-3.7
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7MN7_1_k12
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31291
P30419
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8Q3S_3_k12
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439533
P81371
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3TVQ_1_k12
1
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62551
J9VS02
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97032
P46422
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1G3M_3_k12
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129520967
P37231
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7A7H_2_k12
1
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8117
P0DOX7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7BEN_6_k12
0
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24771812
P23819
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O=P(O)(O)OC[C@H]1O[C@@H](O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O
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4X59_3_k12
1
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s728
A0A0E4AFG7
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AEFKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDANIKKNVLWDENNMSEYLTNPKKYIPGTKMAFGGLKKEKDRNDLITYLKKATEAEFKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDANIKKNVLWDENNMSEYLTNPKKYIPGTKMAFGGLKKEKDRNDLITYLKKATE
6GD8_1_k12
1
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s723
Q9WYW0
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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6NO4_1_k12
2
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s98
P14618
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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6MFB_1_k12
2
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753
P34205
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5KAX_2_k12
0
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753
Q325G5
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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1OMS_2_k12
0
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s901
P04062
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1S1D_2_k12
1
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3OVM_2_k12
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446367
Q46E80
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1IVE_7_k12
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3776
Q99Y92
[C@H1][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
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3T92_1_k12
0
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174
Q06816
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4QA9_1_k12
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174
Q06187
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2XEW_2_k12
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753
P29473
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5KXV_1_k12
0
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s1030
Q92630
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7AKH_1_k12
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s155
P17931
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2ZSF_5_k12
1
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8117
P06010
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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LTPFIHKEGERSLQGILDNLGGRGKKTPGTAAGLFIASPNTENPNYYYTWTRDSALTAKCLIDLFEDSVFPIDRKYLETGIRDYVSSQAILQSVSNPSGTLKDGSGLGEPKFEIDLNPFSGAWGRPQRDGPALRATAMITYANYLISHGQKSDVSQVMWPIIANDLAYVGQYWNNTGFDLWEEVDGSSFFTIAVQHRALVEGSQLAKKLGKSCDACDSQPPQILCFLQSFWNGKYITSNINTQASRSGIDLDSVLGSIHTFDPEAACDDATFQPCSARALANHKVYVDSFRSIYKINAGLAEGSAANVGRYPEDVYQGGN...
6FHV_2_k12
0
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174
P9WPQ5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6OZS_5_k12
0
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174
Q96MU8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EVQLVESGGGLVQPGGSLRLSCAASGFDSGAYLRHWVRQAPGKGLEWVASIYPSYGYTSYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCARSAASYYGYWHWYHFSPGMDYWGQGTLVTVFNQIKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKS
8T7I_1_k12
0
-2.5
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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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DRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSTKQSEEGVTFKSHSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHL...
5J9M_2_k12
0
-3
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s417
P00651
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@H1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][SH0][H][OH0][C@@H1][Ring1][=C][Ring1][B...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@H]3O[P@](=O)(S)O[C@H]31)CN2
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ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT
3GSP_2_k12
1
-7.6
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s878
B4F0B1
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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GAPSWDLAGYLLYCPCMGRFGNQADHFLGSLAFAKLLNRTLAVPPWIEYQHHKPPFTNLHVSYQKYFKLEPLQAYHRVVSLEDFMENLAPSHWPPEKRVAYCFEVAAQRSPDKKTCPMKEGNPFGPFWDQFHVSFNKSELFTGISFSASYKEQWTQRFPAKEHPVLALPGAPAQFPVLEEHRELQKYMVWSDEMVRTGEALISAHLVRPYVGIHLRIGSDWKNACAMLKDGTAGSHFMASPQCVGYSRSTATPLTMTMCLPDLKEIQRAVTLWVRALNARSVYIATDSESYVSEIQQLFKDKVRVVSLKPEVAQIDLYIL...
5KY2_4_k12
1
-10.3
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867
P02768
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3R2Y_1_k12
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326957
Q8CM25
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COc1ccc2c(CP(=O)(O)O)cc(=O)oc2c1
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6D16_1_k12
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305
P01031
[N@+1][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][OH0][H]
C[N+](C)(C)CCO
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3R6U_1_k12
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8DHG_2_k12
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176
Q6WNP2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2DE2_2_k12
0
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92209620
P14489
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5CC4_1_k12
1
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444205
P24228
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7XVR_1_k12
2
-5.2
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8200
P02699
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5H6H_3_k12
0
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174
P11086
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3HCF_3_k12
0
-2.8
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