seq stringlengths 24 4.72k | smiles stringlengths 4 443 | affinity_uM float32 0 400k | neg_log10_affinity_M float32 0.4 15.2 | affinity float32 -3.14 4.69 | contacts_5A list | contacts_8A list | contacts_11A list | contacts_15A list |
|---|---|---|---|---|---|---|---|---|
LAKDAWEIPRESLRLEVKLGGCFGEVWMGTWNGTTRVAIKTLKPFLQEAQVMKKLRHEKLVQLYAVVSPIYIVTEYMSKGCLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | CCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1 | 0.126 | 6.89963 | 0.293799 | [
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EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPSKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | COc1c(C)cnc(Cn2cc(Cc3ccccc3)c3c(Cl)nc(N)nc32)c1C | 0.036 | 7.443697 | 0.581422 | [
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MKFTVEREHLLKPLQQVSGPLGGRPTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFN... | O=C(Cn1c2c(c3cc(Br)ccc31)CCC(C(=O)O)C2)NC(Cc1ccccc1)C(=O)O | 9 | 5.045757 | -0.686255 | [
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PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQL... | CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1 | 0.7 | 6.154902 | -0.099903 | [
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NPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY | Cc1nn(C)cc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(=O)N(C)C)c1 | 0.022 | 7.657578 | 0.69449 | [
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133... |
NPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY | Cc1nn(C)cc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(=O)N(C)C)c1 | 0.022 | 7.657578 | 0.69449 | [
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VNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQL | COC1CC/C=C/c2cccc(c2)COC(=O)C2CCCN([NH2+]2)C(=O)C(Cc2cccc(O)c2)NC(=O)C(C(C)C)NC(=O)C1C | 0.064 | 7.19382 | 0.449324 | [
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VNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQL | COC1CC/C=C/c2cccc(c2)COC(=O)C2CCCN([NH2+]2)C(=O)C(Cc2cccc(O)c2)NC(=O)C(C(C)C)NC(=O)C1C | 0.064 | 7.19382 | 0.449324 | [
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SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Nc1ncnc2c1ncn2C1OC(COS(N)(=O)=O)C(O)C1O | 3.41 | 5.467246 | -0.463434 | [
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SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Nc1ncnc2c1ncn2C1OC(COS(N)(=O)=O)C(O)C1O | 3.41 | 5.467246 | -0.463434 | [
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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSMAHSPPGHHSVTGRPLALAEYVIYRGEQAYPEYLITYQIMRPE | N#Cc1ccc2c(c1)[nH]c(=O)n2C1CC(c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1 | 0.0063 | 8.20066 | 0.981592 | [
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16933,... |
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMF... | COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3[NH+](C)CC2)CC[N+]1(C)C | 0.5092 | 6.293112 | -0.026838 | [
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QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMF... | COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3[NH+](C)CC2)CC[N+]1(C)C | 0.5092 | 6.293112 | -0.026838 | [
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1... |
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54304,
... |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFL... | O=C(NC1CCC(Oc2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2 | 0.0013 | 8.886057 | 1.343929 | [
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RLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPNSPRHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNNSNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKGTRITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYQECD | [NH3+]C1(C(=O)O)CCC1 | 831 | 3.080399 | -1.725247 | [
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GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | O=C(NCc1ccc(-c2ccccc2)cc1)C1OC2CN(C(=O)NO)CC1O2 | 154 | 3.812479 | -1.33823 | [
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GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | O=C(NCc1ccc(-c2ccccc2)cc1)C1OC2CN(C(=O)NO)CC1O2 | 154 | 3.812479 | -1.33823 | [
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... |
APQQINDIVHTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGS... | O=C(O)c1ccc2c(c1)C(=O)N(C(Cc1cccc3ccccc13)C(=O)O)C2=O | 8 | 5.09691 | -0.659213 | [
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3... | [
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29... |
APQQINDIVHTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGS... | O=C(O)c1ccc2c(c1)C(=O)N(C(Cc1cccc3ccccc13)C(=O)O)C2=O | 8 | 5.09691 | -0.659213 | [
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29... |
GSVSCLANALLNLRSSTDYNADHGVKNSILNFSNSKDASRFDGSESWSSSVLDKNQFIVAGSDSVKHFVAISTQGRGDHDQWVTSYKLRYTLDNVNWVEYNNGEIINANKDRNSIVTINFNPPIKARSIAIHPQTYNNHISLRWELYALPVKSYSNPSVQVGEVSIGDRSLNSGTGSRTIVRHVKFPVEFLSVPIVSIGCKKVDAHTDNGQMRWEGKSENITTKGFDLTFITWGNNAVYDLTFDYVAVEFNNGSVSCLANALLNLRSSTDYNADHGVKNSILNFSNSKDASRFDGSESWSSSVLDKNQFIVAGSDSVKHF... | CC(=O)NC1C(O)OC(CO)C(O)C1O | 1,150 | 2.939302 | -1.799838 | [
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8... |
GSVSCLANALLNLRSSTDYNADHGVKNSILNFSNSKDASRFDGSESWSSSVLDKNQFIVAGSDSVKHFVAISTQGRGDHDQWVTSYKLRYTLDNVNWVEYNNGEIINANKDRNSIVTINFNPPIKARSIAIHPQTYNNHISLRWELYALPVKSYSNPSVQVGEVSIGDRSLNSGTGSRTIVRHVKFPVEFLSVPIVSIGCKKVDAHTDNGQMRWEGKSENITTKGFDLTFITWGNNAVYDLTFDYVAVEFNNGSVSCLANALLNLRSSTDYNADHGVKNSILNFSNSKDASRFDGSESWSSSVLDKNQFIVAGSDSVKHF... | CC(=O)NC1C(O)OC(CO)C(O)C1O | 1,150 | 2.939302 | -1.799838 | [
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8... | [
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86017,
86018,
8... |
ELQKSIGKKPEPTDEEWELIKTVTEAHVATNARKFLPEDIGQVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE | O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccc3)c2)c(Br)c1 | 0.00062 | 9.207608 | 1.513918 | [
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3... | [
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3... | [
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2... | [
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14849,
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1... |
PNEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDLSKPEVEYDKKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVPLTVPDYYKIIKNPMDLSTIKKRLQEDSMYSKPEDFVADFRLIFQNCAEFNEPDSEVANAGIKLENYFEELLKNLYP | COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1 | 9.3 | 5.031517 | -0.693783 | [
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5... | [
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5017... | [
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5633,
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5637,
5638,
5639,
5641,
5644... |
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVI... | CC(C)(C)C1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1 | 0.01 | 8 | 0.875513 | [
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14... | [
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9... | [
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7... | [
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27684,
27685,
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27694,
28709,
28711,
... |
MLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG | NC(=O)CC1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21 | 0.0074 | 8.130768 | 0.944644 | [
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1... | [
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1576,
1579... |
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNEGHH | COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC | 0.041 | 7.387216 | 0.551563 | [
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4625,
4627,
4628,
4630,
4631,... |
MGKSEEELSDLFRMFDKNADGYIDLDELKIMLQATGETITEDDIEELMKDGDKNNDGRIDYDEFLEFMKGVE | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 243 | 3.614394 | -1.442949 | [
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3590,
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3600,
3604,
3605... | [
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1538,
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1551,... |
LLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAFGYGAKDVRNLSSKAVNHIHSVWKDLLEDPIDTTIMAKNEVFCVQPEGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYPPGDPPQPEY... | CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc1ccccc1C(=O)O | 0.017 | 7.769551 | 0.753685 | [
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17256... | [
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58369,
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... |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGAR... | [NH3+]C(Cn1cc(I)c(=O)[nH]c1=O)C(=O)O | 0.52 | 6.283997 | -0.031657 | [
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2970... | [
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4114... |
KYTDKYDNINLDEILANKRLLVAYVNCVMERGKCSPEGKELKEHLQDAIENGCKKCTENQEKGAYRVIEHLIKNEIEIWRELTAKYDPTGNWRKKYEDRAK | OCCCCCCCCCCCCBr | 0.93 | 6.031517 | -0.165131 | [
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7179,
7690,
10762,
10763,
10764,
10765,
12293,
12294,
... | [
1027,
1537,
1538,
1539,
1540,
2049,
2050,
2051,
2052,
2561,
2562,
2563,
3073,
3074,
3075,
3076,
3077,
3078,
3079,
3080,
3585,
3586,
3587,
3588,
3589,
3590,
3591,
4097,
4098,
4099,
4100,
4101,
4609,
4610,
4611,
4612,
4613,
4614,
4615,
4616... | [
1025,
1026,
1027,
1028,
1029,
1030,
1537,
1538,
1539,
1540,
1541,
1542,
1543,
2049,
2050,
2051,
2052,
2053,
2054,
2055,
2561,
2562,
2563,
2564,
2565,
2566,
2567,
3073,
3074,
3075,
3076,
3077,
3078,
3079,
3080,
3081,
3082,
3083,
3585,
3586... | [
513,
514,
515,
516,
517,
518,
1025,
1026,
1027,
1028,
1029,
1030,
1031,
1032,
1033,
1034,
1035,
1036,
1037,
1038,
1537,
1538,
1539,
1540,
1541,
1542,
1543,
1544,
1545,
1546,
1547,
2049,
2050,
2051,
2052,
2053,
2054,
2055,
2056,
2057,
20... |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccccc2)c1 | 0.386 | 6.413413 | 0.03676 | [
20496,
20498,
20500,
20501,
20503,
20507,
20509,
20510,
20511,
20993,
20994,
21002,
21005,
21007,
21008,
21010,
21012,
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21028,
21505,
21506,
21508,
22544,
22546,
23553,
23554,
23556,
23557,
23558,
23560,
2... | [
19457,
19485,
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19969,
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20481,
20490,
20493,
20495,
20496,
20498,
20500,
20501,
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20510,
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20513,
20516,
20993,
20994,
20996,
20997,
20998,
21000,
21002,
21005,
21007,
21008,
21010,
2... | [
1544,
1551,
1552,
1554,
18462,
18971,
18973,
18974,
18975,
18976,
19457,
19458,
19460,
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19466,
19469,
19471,
19472,
19474,
19476,
19477,
19479,
19483,
19485,
19486,
19487,
19488,
19489,
19492,
19969,
19970,
19972,
19974,
19978,
19981,
19983... | [
517,
518,
520,
522,
527,
530,
1030,
1032,
1537,
1538,
1540,
1541,
1542,
1544,
1546,
1549,
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1552,
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1557,
1559,
1561,
1563,
1565,
1572,
2049,
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2052,
2053,
2054,
2056,
2058,
2061,
2063,
2064,
2066,
2068,
2069,
2084,
30... |
KLVQPTPLLLSLLKSAGAQKETFTMKEVLYHLGQYIMAKQLYDEKQQHIVHCSNDPLGELFGVQEFSVKEHRRIYAMISRNLV | CC(C)(C)CC1[NH2+]C(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F | 0.074 | 7.130768 | 0.415991 | [
14880,
14882,
14883,
14884,
14885,
14887,
14889,
14891,
14896,
14898,
14900,
14902,
14903,
14904,
14906,
14908,
14909,
15408,
15410,
16438,
16439,
16440,
16442,
16444,
16898,
16900,
16903,
16905,
16906,
16941,
16944,
16946,
16948,
16950,
16951,
1... | [
4666,
6202,
6711,
6714,
12835,
12836,
12837,
12839,
12855,
13344,
13346,
13347,
13348,
13349,
13351,
13353,
13360,
13362,
13366,
13367,
14384,
14386,
14388,
14390,
14391,
14392,
14394,
14396,
14850,
14852,
14855,
14857,
14858,
14860,
14861,
14863... | [
4660,
4662,
4663,
4664,
4666,
4668,
4669,
6198,
6199,
6200,
6202,
6204,
6704,
6706,
6708,
6710,
6711,
6712,
6714,
6716,
6717,
8194,
8196,
8199,
8201,
8242,
8244,
8246,
8247,
8248,
8250,
12323,
12324,
12338,
12343,
12830,
12832,
12834,
12835... | [
548,
1566,
1568,
1570,
1571,
1572,
1573,
1575,
1577,
1579,
1581,
1584,
1586,
1588,
1590,
1591,
1592,
1594,
1596,
1597,
1599,
2106,
2595,
2596,
2597,
2599,
2601,
2603,
2608,
2610,
2612,
2614,
2615,
2616,
2618,
2620,
2621,
3127,
3128,
3130,... |
IIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGVAQGIVSYGRSDAKPPAVFTRISHYRPWINQILQAN | Cc1cccc2scc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12 | 0.00224 | 8.649752 | 1.219006 | [
12819,
12820,
12821,
12822,
12825,
13333,
13334,
13339,
13844,
13845,
13846,
13849,
13851,
21517,
21518,
21520,
21524,
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21526,
21529,
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21533,
21534,
21536,
21537,
21538,
21539,
21540,
22038,
22041,
40481,
40482,
43040,
43041,
43042,
4... | [
513,
516,
1026,
1028,
1029,
1030,
1031,
10259,
10260,
10261,
10262,
10265,
10267,
12307,
12308,
12309,
12813,
12814,
12816,
12818,
12819,
12820,
12821,
12822,
12825,
12827,
12829,
12830,
12832,
12833,
12834,
12835,
12836,
13325,
13328,
13330,
1... | [
513,
514,
516,
517,
518,
519,
521,
522,
523,
525,
530,
531,
533,
534,
537,
539,
552,
1025,
1026,
1028,
1029,
1030,
1031,
1033,
1034,
1035,
1037,
1042,
1051,
1064,
7681,
7707,
8724,
8725,
8726,
8731,
9235,
9236,
9237,
9238,
9241,
9243,... | [
513,
514,
516,
517,
518,
519,
521,
522,
523,
525,
526,
528,
530,
531,
532,
533,
534,
537,
539,
541,
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544,
546,
547,
548,
552,
1025,
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1031,
1033,
1034,
1035,
1037,
1038,
1040,
1042,
1043,
1044,
1045,
1046,
... |
PQAKYRHDYRAPDYQITDIDLTFDLDAQKTVVTAVSQAVRHGASDAPLRLNGEDLKLVSVHINDEPWTAWKEEEGALVISNLPERFTLKIINEISPAANTALEGLYQSGDALCTQCEAEGFRHITYYLDRPDVLARFTTKIIADKIKYPFLLSNGNRVAQGELENGRHWVQWQDPFPKPCYLFALVAGDFDVLRDTFTTRSGREVALELYVDRGNLDRAPWAMTSLKNSMKWDEERFGLEYDLDIYMIVAVDFFNMGAMENKGLNIFNSKYVLARTDTATDKDYLDIERVIGHEYFHNWTGNRVTCRDWFQLSLKEGLTV... | CC(C)CC([NH3+])C(O)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)C(C)C | 0.047 | 7.327902 | 0.520207 | [
58881,
58882,
58886,
59905,
59906,
59910,
59911,
59913,
59915,
130591,
130594,
131073,
131074,
131076,
131095,
131098,
131101,
131103,
131106,
131128,
131604,
131605,
131607,
131610,
131612,
131613,
131615,
131618,
131620,
131621,
131631,
131634,
13163... | [
58881,
58882,
58884,
58886,
58887,
58889,
58891,
58893,
58895,
58900,
58906,
59393,
59905,
59906,
59908,
59910,
59911,
59913,
59915,
59917,
59919,
59922,
59924,
60417,
60418,
60420,
60422,
60425,
60929,
92673,
92674,
92678,
92679,
92681,
92685,
9... | [
52225,
52226,
52228,
52258,
52737,
52738,
52740,
53249,
53250,
54273,
54306,
58369,
58370,
58374,
58881,
58882,
58884,
58886,
58887,
58889,
58891,
58893,
58895,
58898,
58900,
58901,
58903,
58906,
58908,
58909,
58911,
58914,
58916,
58934,
58936,
5... | [
50689,
50690,
51201,
51234,
51245,
51256,
51713,
51714,
51716,
51718,
51719,
51735,
51738,
51740,
51741,
51743,
51746,
51748,
51749,
51751,
51752,
51755,
51757,
51759,
51762,
51766,
51768,
51770,
52225,
52226,
52228,
52230,
52231,
52233,
52235,
5... |
MIQTERAVQQVLEWGRSLTGFADEHAVEAVRGGQYILQRIHPSLRGTSARTGRDPQDETLIVTFYRELALLFWLDDCNDLGLISPEQLAAVEQALGQGVPCALPGFEGCAVLRASLATLAYDRRDYAQLLDDTRCYSAALRAGHAQAVAAERWSYAEYLHNGIDSIAYANVFCCLSLLWGLDMATLRARPAFRQVLRLISAIGRLQNDLHDNAVILLLQRYPAMPVVEFLNDELAGHTRMLHRVMAEERFPAPWGPLIEAMAAIRVQYYRQTERAVQQVLEWGRSLTGFADEHAVEAVRGGQYILQRIHPSLRGTSARTG... | O=P(O)(O)C(O)(Cc1cccc(C2CC=Cc3c2oc2ccccc32)c1)P(=O)(O)O | 9.5 | 5.022276 | -0.698668 | [
16421,
16422,
16423,
16934,
16935,
18469,
18470,
18471,
18472,
34836,
34841,
34842,
34844,
34845,
34855,
34856,
36370,
36371,
36372,
36373,
36375,
36377,
36378,
36380,
36880,
36882,
36883,
36884,
36885,
36887,
36889,
36890,
36892,
36893,
36895,
3... | [
12819,
14352,
14354,
14355,
14356,
14362,
14364,
14365,
14367,
14370,
14372,
14373,
14374,
14375,
14376,
14873,
14874,
14876,
14877,
14885,
14886,
14887,
14888,
15398,
15909,
15910,
15911,
15912,
16410,
16412,
16413,
16415,
16417,
16418,
16420,
1... | [
7194,
10771,
10772,
10778,
12289,
12304,
12306,
12307,
12308,
12314,
12316,
12815,
12816,
12818,
12819,
12820,
12821,
12823,
12825,
12826,
12828,
12829,
12831,
12833,
12834,
12838,
12839,
12840,
12844,
12853,
13331,
13332,
13338,
13340,
13341,
13... | [
549,
550,
551,
552,
2085,
2086,
2087,
2088,
3610,
3612,
3622,
3623,
3624,
4122,
4124,
4125,
4134,
4135,
4136,
5648,
5650,
5651,
5652,
5653,
5655,
5657,
5658,
5660,
5661,
5663,
5665,
5666,
5668,
5669,
5670,
5671,
5672,
5676,
6170,
6172,
... |
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYG | COCC[NH+]1CCC(C(=O)N=O)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1 | 0.0001 | 10 | 1.932818 | [
40961,
40981,
40984,
40988,
41473,
41474,
41475,
41476,
41477,
41480,
41481,
41493,
41496,
41500,
41533,
41534,
41993,
42005,
42008,
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42014,
42016,
42017,
42018,
42020,
42041,
42042,
42045,
42505,
42507,
42512,
42514,
42517,
42520,
42524,
4... | [
37437,
37438,
38409,
38411,
38416,
38418,
38421,
38424,
38428,
38430,
38458,
38461,
38462,
38913,
38914,
38915,
38936,
38940,
40449,
40472,
40476,
40961,
40962,
40963,
40964,
40965,
40967,
40968,
40969,
40971,
40981,
40984,
40988,
40990,
40992,
4... | [
17954,
17956,
17974,
17977,
17978,
18990,
19490,
19492,
19493,
19495,
19497,
19502,
19509,
19510,
19513,
21028,
21029,
21031,
21032,
21033,
21035,
21036,
21038,
21041,
21043,
21045,
21046,
21518,
21522,
21537,
21538,
21540,
21541,
21543,
21544,
2... | [
4110,
4112,
4114,
5138,
11800,
11806,
11810,
11812,
11830,
11833,
11834,
12824,
12857,
12858,
13345,
13346,
13348,
13349,
13351,
13353,
13358,
13365,
13366,
13369,
13370,
15906,
15908,
15926,
15929,
15930,
16942,
16950,
17432,
17438,
17440,
17441... |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK | Oc1cc(Nc2c(-c3ncccn3)oc3cnccc23)ccc1Cl | 0.0014 | 8.853872 | 1.326914 | [
8199,
8200,
8202,
8205,
8207,
8208,
8209,
8210,
8211,
8214,
8215,
8217,
8220,
8221,
8717,
8719,
8720,
8721,
8722,
8723,
9232,
9233,
9234,
9235,
9729,
9732,
12290,
12292,
12293,
12295,
12296,
12298,
12301,
12303,
12305,
12306,
12307,
12310,
... | [
7696,
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7698,
8194,
8196,
8197,
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8200,
8202,
8205,
8207,
8208,
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8210,
8211,
8214,
8215,
8217,
8218,
8219,
8220,
8221,
8225,
8226,
8227,
8709,
8711,
8712,
8714,
8717,
8719,
8720,
8721,
8722,
8723,
8726,
8727,
9217,
9218,
9220... | [
2597,
5153,
5154,
5155,
5157,
6178,
7173,
7175,
7176,
7178,
7181,
7183,
7184,
7185,
7186,
7187,
7190,
7191,
7193,
7194,
7195,
7196,
7197,
7201,
7202,
7685,
7687,
7688,
7690,
7693,
7695,
7696,
7697,
7698,
7699,
7702,
7703,
7705,
7709,
7713... | [
1537,
1538,
1569,
1570,
1571,
1573,
2082,
2083,
2085,
2561,
2562,
2564,
2565,
2586,
2587,
2588,
2589,
2593,
2594,
2595,
2597,
5121,
5122,
5124,
5125,
5127,
5128,
5130,
5133,
5135,
5138,
5139,
5142,
5143,
5145,
5146,
5147,
5148,
5149,
5153... |
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNF... | Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O | 0.0172 | 7.764472 | 0.751 | [
14337,
14338,
14340,
14341,
14352,
14353,
14370,
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14864,
14865,
14866,
14867,
14868,
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16914,
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16916,
16919,
18433,
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18436,
18437,
18440,
18442,
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1... | [
13840,
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14849,
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14864,
14865,
14866,
14867,
1... | [
13313,
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13316,
13317,
13328,
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13825,
13826,
13828,
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14337,
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14340,
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14350,
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1... | [
5637,
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5668,
6149,
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11300,
11777,
11778,
11810,
11812,
12289,
12290,
12292,
12293,
12320,
12321,
12322,
12324,... |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | CCCNc1nc(N)c(C(O)c2cccnc2)s1 | 3.1 | 5.508638 | -0.441552 | [
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VKLAGNSSLCPVSGWAIYSKDNSIRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNRLRTQESECACVNGSCFTVMTDGPSDGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNDFSIKQDIVGINEWSGY... | CC(=O)NC1C(NC(=N)N)C=C(C(=O)O)OC1C(O)C(O)CO | 0.00165 | 8.782516 | 1.289192 | [
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174... |
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | CC(C)CC(NP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(CC[NH3+])C(=O)O | 3.44 | 5.463441 | -0.465445 | [
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ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | CC(C)CC(NP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(CC[NH3+])C(=O)O | 3.44 | 5.463441 | -0.465445 | [
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... |
RLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKGTRITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYDNHLSIVTLEEAPFVIVEDIDPLTETCVRNTVPCRKFVKINNSTNEGMNV... | [NH3+]C(CC1CC(C(=O)O)N=[N+]1c1ccc(Br)cc1)C(=O)O | 0.0243 | 7.614394 | 0.671661 | [
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RLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKGTRITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYDNHLSIVTLEEAPFVIVEDIDPLTETCVRNTVPCRKFVKINNSTNEGMNV... | [NH3+]C(CC1CC(C(=O)O)N=[N+]1c1ccc(Br)cc1)C(=O)O | 0.0243 | 7.614394 | 0.671661 | [
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AAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVGSNYVASKRKACEEVGFVSRSYDLPETTSEAELLELIDTLNADNTIDGILVQLPLPAGIDNVKVLERIHPDKDVDGFHPYNVGRLCQRAPRLRPCTPRGIVTLLERYNIDTFGLNAVVIGASNIVGRPMSMELLLAGCTTTVTHRFTNLRHHVENADLLIVAVGKPGFIPGDWIEGAIVIDVGINRLENGKVVGDVVFEDAAKRASYITPVPGGVGPMTVATLIENTLQACVEYHDPQGAAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVG... | COC(CC(=O)O)C(C)C(=O)C(C)/C=C(\C)C1OC(=O)C(O)C(O)/C=C/C(C)CCCC1C | 0.01 | 8 | 0.875513 | [
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKV | COc1ccc(SCC(=O)Nc2c3c(nn2C)CCC3)cc1 | 51 | 4.29243 | -1.084503 | [
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SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQPGDFVLSVRTGSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHPVSDYINANIIMPEKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVER... | O=C(O)c1ccc(O)c(-c2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)c1 | 21 | 4.677781 | -0.880787 | [
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KTVIKNETGTISISQLNKNVWVHTELGSAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK | O=C(O)/C(S)=C/c1csc2ccccc12 | 3.1 | 5.508638 | -0.441552 | [
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WGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSFTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 0.0058 | 8.236572 | 1.000577 | [
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FTGGDEYQKHFLPRDYLATYYSFDGSPSPEAEMLKFNLECLHKTFGPGGLQGDTLIDIGSGPTIYQVLAACDSFQDITLSDFTDRNREELEKWLKKEPGAYDWTPAVKFACELEGNSGRWEEKEEKLRAAVKRVLKCDVHLGNPLAPAVLPLADCVLTLLAMECACCSLDAYRAALCNLASLLKPGGHLVTTVTLRLPSYMVGKREFSCVALEKGEVEQAVLDAGFDIEQLLHSPQSYSVTNAANNGVCCIVARKKP | Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)O)C(O)C1O | 2 | 5.69897 | -0.340932 | [
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PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT | N#Cc1ccc(N2C(=O)C3C(O)CCN3C2=O)c2ccccc12 | 0.0032 | 8.49485 | 1.137117 | [
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VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | Nc1nc(Cl)cc(-c2cc(OCC[NH+]3CCOCC3)c(Cl)cc2Cl)n1 | 0.0048 | 8.318759 | 1.044026 | [
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TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFL... | O=C(Nc1ccc(I)cc1)NC1CCCCC1 | 0.12 | 6.920819 | 0.305001 | [
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MSMAMSQSNRELVVDFLSYKLSQKGYSWSQFSDVEENRTEAPEGTESEAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNNAAAESRKGQERLEHHHHHH | O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1 | 0.036 | 7.443697 | 0.581422 | [
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39435,
39437,
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39456,
39458,
39459,
39460,
39461,
39463,
39464,
39465,
3... | [
11795,
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11816,
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11818,
11819,
14362,
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2... | [
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11279,
11281,
11283,
11284,
11285,
11287,
11290,
11296,... |
GAYVLDDSDGLGREFDGIGAVSGGGATSRLLVNYPEPYRSEILDYLFKPNFGASLHILKVEIGGDGQTTDGTEPSHMHYELDENYFRGYEWWLMKEAKKRNPDIILMGLPWSFPGWLGKGFSWPYVNLQLTAYYVVRWILGAKHYHDLDIDYIGIWNERPFDANYIKELRKMLDYQGLQRVRIIASDNLWEPISSSLLLDQELWKVVDVIGAHYPGTYTVWNAKMSGKKLWSSEDFSTINSNVGAGCWSRILNQNYINGNMTSTIAWNLVASYYEELPYGRSGLMTAQEPWSGHYVVASPIWVSAHTTQFTQPGWYYLKT... | O=C1NCC(CO)C(O)C1O | 52 | 4.283997 | -1.088962 | [
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1... | [
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11265,
11267,
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11... |
GAYVLDDSDGLGREFDGIGAVSGGGATSRLLVNYPEPYRSEILDYLFKPNFGASLHILKVEIGGDGQTTDGTEPSHMHYELDENYFRGYEWWLMKEAKKRNPDIILMGLPWSFPGWLGKGFSWPYVNLQLTAYYVVRWILGAKHYHDLDIDYIGIWNERPFDANYIKELRKMLDYQGLQRVRIIASDNLWEPISSSLLLDQELWKVVDVIGAHYPGTYTVWNAKMSGKKLWSSEDFSTINSNVGAGCWSRILNQNYINGNMTSTIAWNLVASYYEELPYGRSGLMTAQEPWSGHYVVASPIWVSAHTTQFTQPGWYYLKT... | O=C1NCC(CO)C(O)C1O | 52 | 4.283997 | -1.088962 | [
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11265,
11267,
11269,
11270,
11... |
NLTLTHFKGPLYIVEDKEYVQENSMVYIGTDGITIIGATWTPETAETLYKEIRKVSPLPINEVINTNYHTDRAGGNAYWKTLGAKIVATQMTYDLQKSQWGSIVNFTRQGNNKYPNLEKSLPDTVFPGDFNLQNGSIRAMYLGEAHTKDGIFVYFPAERVLYGNCILKENLGNMSFANRTEYPKTLEKLKGLIEQGELKVDSIIAGHDTPIHDVGLIDHYLTLLEKAP | O=C(O)C1CSC2CSC(CS)[NH+]21 | 0.26 | 6.585027 | 0.127484 | [
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204... | [
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10... | [
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8713,
8714,
... |
NLTLTHFKGPLYIVEDKEYVQENSMVYIGTDGITIIGATWTPETAETLYKEIRKVSPLPINEVINTNYHTDRAGGNAYWKTLGAKIVATQMTYDLQKSQWGSIVNFTRQGNNKYPNLEKSLPDTVFPGDFNLQNGSIRAMYLGEAHTKDGIFVYFPAERVLYGNCILKENLGNMSFANRTEYPKTLEKLKGLIEQGELKVDSIIAGHDTPIHDVGLIDHYLTLLEKAP | O=C(O)C1CSC2CSC(CS)[NH+]21 | 0.26 | 6.585027 | 0.127484 | [
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8209,
8210,
8212,
8705,
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8711,
8713,
8714,
... |
DVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLE... | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | 0.78 | 6.107905 | -0.124748 | [
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4620,
4621,
4623,
4625,
4626,
4628,
4629,
4630,
4633,
4636,
4638... |
DVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLE... | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | 0.78 | 6.107905 | -0.124748 | [
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4633,
4636,
4638... |
EFTQSVSRLQSIVAGLKNAPSDQLINIFESCVRNPVENIMKILKGIGETFCQHYTQSTDEQPGSHIDFAVNRLKLAEILYYKILETVMVQETRRLHGMDMSVLLEQDIFHRSLMACCLEIVLFAYSSPRTFPWIIEVLNLQPFYFYKVIEVVIRSEEGLSRDMVKHLNSIEEQILESLAWSHDSALWEALQVSANKVPTCEEVIFPNRPKRTGSLALFYRKVYHLASVRLRDLCLKLDVSNELRRKIWTCFEFTLVHCPDLMKDRHLDQLLLCAFYIMAKVTKEERTFQEIMKSYRNQPQANSHVYRSVLLKERGDLIKF... | CC(C)CC(NC(=O)C([NH3+])CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)O | 0.16 | 6.79588 | 0.238952 | [
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219149,
219163,
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219193,
219226,
219229... |
AEYRNWSKPQCDITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPDKCYQFALGQGTTLNNVHSNNTVRGRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYNGRLVDSVVSWSKEILRTQESECVCINGTCTVVMTDGSASGKADTKILFIEEGKIVHTSTLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINIKDHSIVSSYVCSGLVGDTPRKNDSSSSSHCLDPNNEEGGHGVKGWAFDDGNDVWMGRTINETSRLGYETFKVIEGWSNPKSKLQINRQVIVDRG... | CCC(CC)OC1CC(C(=O)O)CC([NH3+])C1NC(C)=O | 0.017 | 7.769551 | 0.753685 | [
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1... | [
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18... |
AEYRNWSKPQCDITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPDKCYQFALGQGTTLNNVHSNNTVRGRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYNGRLVDSVVSWSKEILRTQESECVCINGTCTVVMTDGSASGKADTKILFIEEGKIVHTSTLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINIKDHSIVSSYVCSGLVGDTPRKNDSSSSSHCLDPNNEEGGHGVKGWAFDDGNDVWMGRTINETSRLGYETFKVIEGWSNPKSKLQINRQVIVDRG... | CCC(CC)OC1CC(C(=O)O)CC([NH3+])C1NC(C)=O | 0.017 | 7.769551 | 0.753685 | [
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18... |
SEYELPEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDPKEAVTVAVKMLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLRARRPPQMTFKDLVSCTYQLARGMEYLASQKCIHRDLTARNVLVTENNVMKIADFGLARDINNIDYYKKTTNGRLPVKWMAPEALFDRVYTHQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLTTNQEPMLAGVSEYELPEDPKWEFPRDKLTLGKPLFG... | CP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | 6.21 | 5.206908 | -0.601062 | [
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RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDCYKFAIS... | CC1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)NC(=N)SCC12CCS(=O)(=O)CC2 | 0.0038 | 8.420217 | 1.097661 | [
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NFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTAKVGSLFLAAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDKTYLMFWIGVVSVLLLFIVYAYMYILWKAGINESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPF... | CCCCCCC(C)(C)c1ccc(C2CC(O)CCC2CCCO)c(O)c1 | 0.0087 | 8.060481 | 0.907486 | [
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2600... |
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKENGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPPVSDYINANIIMPEKSYIATQGCLQNTVNDFWRMVFQEN... | CC1(C[NH3+])CCN(c2ncc(Sc3cccnc3C(F)(F)F)c(=O)[nH]2)CC1 | 0.181 | 6.742321 | 0.210638 | [
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TMADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLRSASSLALAIAITALYSAVCAVGLLGNVLVMFVIVRYTKMKTATNIYIFSLALAGALATSTLPFQSADYLMETWPFGELLCKAVLSIDYYSMFTSIFTLTMMCVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEK... | CCN(CC)C(=O)c1ccc(C(c2cccc(O)c2)[NH+]2CC(C)[NH+](Cc3ccccc3)CC2C)cc1 | 0.00039 | 9.408936 | 1.62035 | [
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IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVKVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRI... | C=CCOC(=O)NC(CCC1CC[NH2+]C1)C(O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | 0.025 | 7.60206 | 0.665141 | [
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GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDSQDDC... | CCOc1nc(N2CC3C(=O)N(C)C(=N)NC3(c3ccc(C#N)s3)C2)nc(C)c1F | 0.048 | 7.318759 | 0.515373 | [
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6698... |
TRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFR... | [NH3+]C1CC([NH+]2Cc3nn4cccnc4c3C2)COC1c1cc(F)ccc1F | 0.0007 | 9.154902 | 1.486055 | [
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QEEEAEQNLSELSGPWRTVYIGSTNPEKIQENGPFRTYFRELVFDDEKGTVDFYFSVKRDGKWKNVHVKATKQDDGTYVADYEGQNVFKIVSLSRTHLVAHNINVDKHGQTTELTELFVKLNVEDEDLEKFWKLTEDKGIDKKNVVNFLENENHPHPEEEEAEQNLSELSGPWRTVYIGSTNPEKIQENGPFRTYFRELVFDDEKGTVDFYFSVKRDGKWKNVHVKATKQDDGTYVADYEGQNVFKIVSLSRTHLVAHNINVDKHGQTTELTELFVKLNVEDEDLEKFWKLTEDKGIDKKNVVNFLENENHPH | Nc1cccc2cc3ccccc3cc12 | 1 | 6 | -0.181792 | [
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GHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED | Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1 | 0.00033 | 9.481486 | 1.658704 | [
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PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO | 1.7 | 5.769551 | -0.30362 | [
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RELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAEDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGERELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAEDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPR... | Cc1nc(-c2ccc(C(=O)NCCC(F)(F)F)cc2)cs1 | 0.4 | 6.39794 | 0.02858 | [
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QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV | CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1 | 0.009 | 8.045757 | 0.899703 | [
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SAGKTVVIALGGNAMLQAKEKGDYDTQRKNVEIAASEIYKIHKAGYKVVLTSGNGPQVGAIKLQNQAAAGVSPEMPLHVCGAMSQGFIGYMMSQAMDNVFCANNEPANCVTCVTQTLVDPKDQAFTNPTKPVGRFYTEQEAKDLMAANPGKILREDAGRGWRVVVPSPRPLEIVEYGVIKTLIDNNVLVICTNGGGIPCKRENKVISGVDAVIDKDLATSLLAKTLNSDYLMILTDVLNACIRKLEEIKLSEILALEKDGHFAAGSMGPKVRAAIEFTQATGKMSIITSLSTAVDALNGKCGTRIIKDSAGKTVVIALGG... | CCN(CC)C(=S)S | 0.64 | 6.19382 | -0.079329 | [
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GPHSLRYFVTAVSRPGLGEPRYMEVGYVDDTEFVRFDSDAENPRYEPRARWMEQEGPEYWERETQKAKGNEQSFRVDLRTLLGYYNQSKGGSHTIQVISGCEVGSDGRLLRGYQQYAYDGCDYIALNEDLKTWTAADMAALITKHKWEQAGEAERLRAYLEGTCVEWLRRYLKNGNATLLRTDSPKAHVTHHSRPEDKVTLRCWALGFYPADITLTWQLNGEELIQDMELVETRPAGDGTFQKWASVVVPLGKEQYYTCHVYHQGLPEPLTLRWIQKTPQIQVYSRHPPENGKPNILNCYVTQFHPPHIEIQMLKNGKKI... | CC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O | 0.119 | 6.924453 | 0.306922 | [
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3142,
3150,
3152,
3611,
3612,
3613,
3615,
3617,
3645,
3648,
3650,
3652,
3653,
3654,
3655,
3657,
3660,
3662,
3664,
3666,
3667,
3670,
3672,
3674,
3676,
3677,
3679... | [
2134,
2138,
2591,
2621,
2624,
2626,
2628,
2629,
2630,
2631,
2633,
2636,
2638,
2640,
2642,
2643,
2646,
2648,
2650,
2652,
2653,
2655,
2656,
2657,
2658,
2659,
3100,
3101,
3103,
3105,
3133,
3136,
3138,
3140,
3141,
3142,
3143,
3145,
3148,
3150... | [
1606,
1619,
1622,
1624,
1626,
1628,
2079,
2114,
2116,
2117,
2118,
2119,
2121,
2124,
2126,
2128,
2130,
2131,
2134,
2136,
2138,
2140,
2141,
2143,
2147,
2584,
2585,
2587,
2588,
2589,
2591,
2593,
2594,
2598,
2601,
2603,
2613,
2614,
2617,
2619... |
QVQLQQSGDELVKPGASVKLSCTVSGFNIKDDFIHWMKQRPEQGLEWIGRIDPANGYTKYAPKFQDKATMTADTSSNTAYLQLSSLASEDAAVYYCATYGVAYWGQGTLVTVSADIVLTQSPASLAVSLGQRATISCKASQSVDHDGDSYMNWFQQKPGQSPKLLIYAASNLESGIPARFSGSGSGTDFTLNIHPVEEEDAATYYCQQTNEDPYTFGGGTKLEIK | CCC(C)C(NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH3+])C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(N)=O | 0.006 | 8.221848 | 0.992794 | [
13884,
13885,
15932,
15933,
15934,
15936,
15938,
16005,
16006,
16007,
16008,
16011,
16013,
16385,
16442,
16444,
16445,
16446,
16448,
16538,
16539,
16542,
16544,
16897,
17051,
17054,
17056,
17921,
17925,
18439,
18441,
18442,
18453,
18456,
18458,
1... | [
1163,
13879,
13881,
13882,
13884,
13885,
13886,
13888,
13890,
13891,
13979,
13982,
13984,
14397,
14400,
14475,
14977,
14978,
14980,
14981,
14982,
14983,
14984,
14987,
15421,
15422,
15424,
15492,
15493,
15494,
15495,
15496,
15499,
15501,
15925,
15... | [
603,
1079,
1081,
1082,
1084,
1085,
1086,
1091,
1094,
1095,
1102,
1113,
1115,
1118,
1153,
1156,
1157,
1158,
1159,
1160,
1163,
1165,
2061,
13372,
13373,
13825,
13826,
13842,
13863,
13866,
13871,
13873,
13874,
13877,
13879,
13881,
13882,
13884,
... | [
529,
530,
561,
562,
565,
567,
569,
570,
572,
573,
574,
576,
578,
579,
582,
583,
586,
588,
590,
592,
593,
596,
598,
600,
601,
603,
606,
608,
609,
612,
641,
644,
645,
646,
647,
648,
651,
653,
670,
1025,
1026,
1027,
1029,
1031,
103... |
PQAKYRHDYRAPDYQITDIDLTFDLDAQKTVVTAVSQAVRHGASDAPLRLNGEDLKLVSVHINDEPWTAWKEEEGALVISNLPERFTLKIINEISPAANTALEGLYQSGDALCTQCEAEGFRHITYYLDRPDVLARFTTKIIADKIKYPFLLSNGNRVAQGELENGRHWVQWQDPFPKPCYLFALVAGDFDVLRDTFTTRSGREVALELYVDRGNLDRAPWAMTSLKNSMKWDEERFGLEYDLDIYMIVAVDFFNMGAMENKGLNIFNSKYVLARTDTATDKDYLDIERVIGHEYFHNWTGNRVTCRDWFQLSLKEGLTV... | [NH3+]CCC([NH3+])C(=O)O | 3,600 | 2.443697 | -2.061841 | [
58882,
58883,
59905,
59906,
59907,
92673,
131073,
131074,
131075,
131076,
131078,
131590,
132097,
132098,
132099,
132100,
132102,
132104,
132107,
132609,
132610,
132611,
132612,
132614,
132616,
132619,
133121,
133122,
133123,
133124,
133128,
133131,
13... | [
58881,
58882,
58883,
58884,
58886,
58888,
58891,
58893,
59905,
59906,
59907,
59908,
59910,
59912,
59915,
59917,
60417,
60418,
92673,
92674,
92675,
92680,
92685,
93185,
93186,
130049,
130050,
130051,
130052,
130054,
130056,
130059,
130563,
130566,
1... | [
52738,
52739,
58370,
58371,
58881,
58882,
58883,
58884,
58886,
58888,
58891,
58893,
59393,
59394,
59395,
59396,
59398,
59400,
59403,
59905,
59906,
59907,
59908,
59910,
59912,
59915,
59917,
60417,
60418,
60419,
60420,
60422,
60424,
60427,
60429,
6... | [
51713,
51714,
51715,
51716,
51718,
52225,
52226,
52227,
52228,
52230,
52232,
52235,
52237,
52737,
52738,
52739,
52740,
52742,
52744,
52747,
52749,
53249,
53250,
53251,
53252,
53254,
53256,
53259,
53261,
54273,
54274,
54275,
54276,
54278,
54280,
5... |
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICE... | CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)NC(CO)Cc1ccccc1 | 0.8 | 6.09691 | -0.13056 | [
98330,
98331,
98334,
98340,
98837,
98838,
98839,
98841,
98842,
98843,
98846,
98848,
99348,
99349,
99350,
99351,
99354,
99849,
99852,
99854,
99856,
99860,
99861,
99862,
99863,
99865,
99866,
99867,
99870,
99872,
99873,
99875,
99876,
100357,
100361,
... | [
97813,
97814,
97818,
97819,
97822,
97828,
98313,
98316,
98318,
98324,
98325,
98326,
98327,
98329,
98330,
98331,
98334,
98336,
98337,
98339,
98340,
98342,
98343,
98345,
98817,
98818,
98819,
98820,
98821,
98825,
98828,
98830,
98832,
98834,
98836,
9... | [
90113,
90114,
90115,
92161,
92162,
92181,
92182,
92186,
93718,
93722,
93723,
93726,
94228,
94229,
94230,
94231,
94234,
94235,
94238,
96795,
96798,
96804,
97306,
97307,
97310,
97316,
97793,
97794,
97801,
97804,
97806,
97808,
97812,
97813,
97814,
9... | [
46081,
46082,
46593,
46594,
46595,
46596,
46597,
46606,
46608,
46612,
46613,
46614,
46615,
46617,
46618,
47617,
47618,
47619,
47620,
47621,
47623,
48129,
48130,
48131,
72194,
72195,
72222,
72230,
72231,
72233,
72234,
73257,
73258,
74281,
74282,
7... |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | CC1=C(C(=O)OCCO)C(c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1 | 0.006 | 8.221848 | 0.992794 | [
21505,
21506,
21509,
21511,
21514,
21516,
21517,
21518,
21519,
21521,
21523,
21525,
21526,
21527,
21529,
21531,
21533,
21534,
21543,
21545,
21550,
21552,
21557,
21559,
21561,
23054,
23055,
23567,
40461,
40462,
40463,
40470,
40471,
40473,
40475,
4... | [
556,
557,
560,
562,
565,
1068,
1069,
13313,
13322,
13825,
13826,
13834,
13872,
13874,
13879,
14384,
14386,
14391,
20481,
20482,
20485,
20487,
20490,
20499,
20501,
20502,
20503,
20505,
20507,
20509,
20510,
20526,
20528,
20530,
20533,
20535,
2053... | [
553,
555,
556,
557,
558,
560,
562,
565,
567,
569,
1065,
1067,
1068,
1069,
1070,
1072,
1074,
1077,
1079,
1081,
7728,
7730,
7733,
7735,
9217,
9271,
12801,
12841,
12843,
12844,
12845,
12846,
12848,
12850,
12853,
12855,
12857,
13313,
13314,
1... | [
513,
514,
517,
519,
522,
529,
531,
533,
534,
545,
546,
549,
551,
553,
555,
556,
557,
558,
560,
562,
565,
567,
569,
1025,
1026,
1029,
1031,
1034,
1041,
1045,
1057,
1058,
1061,
1063,
1065,
1067,
1068,
1069,
1070,
1072,
1074,
1077,
107... |
SQPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSAQSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAA... | C=C/C(C)=C/C1(C)SC(=O)C(C)=C1O | 175.399994 | 3.75597 | -1.368104 | [
87057,
87058,
87061,
87063,
87065,
87068,
87070,
109593,
120855,
120857,
139265,
140801,
140803,
141313,
141315,
141825,
141827,
141829,
141834,
141854,
142337,
142339,
142341,
142343,
142346,
142366,
142849,
142851,
142853,
142855,
142858,
142860,
142... | [
72217,
74241,
74243,
74245,
75265,
77313,
79361,
86023,
86033,
86037,
86529,
86531,
86533,
86535,
86538,
86540,
86545,
86546,
86549,
86551,
86553,
86556,
87041,
87043,
87045,
87047,
87050,
87052,
87055,
87057,
87058,
87061,
87063,
87065,
87068,
8... | [
58386,
58389,
72193,
72195,
72197,
72199,
72202,
72204,
72207,
72209,
72210,
72213,
72215,
72217,
72220,
72222,
72705,
72707,
72709,
72711,
72714,
72716,
72721,
72722,
72727,
72729,
72732,
72734,
74241,
74243,
74245,
74247,
74250,
74252,
74255,
7... | [
21522,
21525,
21527,
21529,
29202,
29205,
29207,
29209,
29212,
29214,
30229,
30231,
30233,
30738,
30741,
30743,
30745,
31253,
31257,
39937,
39939,
40449,
40451,
42497,
42499,
42501,
42503,
42506,
42508,
42513,
42514,
42519,
42524,
42526,
53249,
5... |
LIVNVINGPNLGRLGRYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHLIVNVINGPNLGRLGRYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHLIVNVINGPNLGRLGRYGGTTHDELVALIEREAAELGLKAVVRQSDSE... | O=C(O)C1(O)C=C(C(O)Cc2ccccc2)C(O)C(O)C1 | 27 | 4.568636 | -0.938486 | [
4624,
4626,
5136,
5138,
5140,
5141,
5143,
5144,
5145,
5146,
5147,
5152,
5633,
5644,
5650,
5655,
5656,
6680,
6681,
6682,
7192,
7193,
11265,
11267,
11269,
11271,
11276,
11278,
11280,
11282,
11284,
11285,
11287,
11288,
11289,
11290,
11291,
11294... | [
3585,
3594,
4097,
4103,
4106,
4108,
4110,
4112,
4114,
4117,
4119,
4120,
4609,
4611,
4615,
4618,
4620,
4622,
4624,
4626,
4628,
4629,
4631,
4632,
4633,
4634,
4635,
4638,
4640,
4642,
4646,
5127,
5130,
5132,
5134,
5136,
5138,
5140,
5141,
5143... | [
2561,
3073,
3075,
3079,
3082,
3084,
3090,
3585,
3587,
3589,
3591,
3594,
3596,
3598,
3600,
3602,
3604,
3605,
3607,
3608,
3609,
3614,
3616,
3618,
3622,
4097,
4099,
4101,
4103,
4106,
4108,
4110,
4112,
4114,
4116,
4117,
4119,
4120,
4121,
4122... | [
2049,
2058,
2561,
2563,
2565,
2567,
2570,
2572,
2574,
2576,
2578,
2580,
2581,
2583,
2584,
2590,
2594,
2598,
3073,
3075,
3077,
3079,
3082,
3084,
3086,
3088,
3090,
3092,
3093,
3095,
3096,
3097,
3098,
3099,
3102,
3104,
3106,
3108,
3110,
3585... |
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