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
sequence
contacts_8A
sequence
contacts_11A
sequence
contacts_15A
sequence
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGEGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Cc1ccc(N2CCC(CCC(=O)N3CCCC3)CC2)cc1
3
5.522879
-0.434023
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MDAATAVELLDAQPQVWHHFLGYINSMTLQCALELDIADVIHRHGHPIPLNQLAAALEIPQTKAPFLSRLMRMLVHLGYFTQVITKPVLPSYWLAPLSRLLLKQNPYNARSLTFCSVHEHLVDPWRQMSAWLRTGKEDGKDTPNAFAFAHEGKKVYEVCSEDANFSQLFSEGMAGDSWLFSRALVSKCRDAFEGLSSLVDVGGGTGNTSKVIAETFPNIHCTVFDLPHVVSGPKQTHPNLDYESGNMFTDEIPHADAVLFKWVLCDWPDEPVLKMLKQCKKALTKKGKLMIADHVLDHESCNDSNSMGTSLILDMLFMSFLEGSLRTEKQWAKLFAEAGFKDYKITPVGGLRVLIEVYPGLVPHMDAATAVELLDAQPQVWHHFLGYINSMTLQCALELDIADVIHRHGHPIPLNQLAAALEIPQTKAPFLSRLMRMLVHLGYFTQVITKPVLPSYWLAPLSRLLLKQNPYNARSLTFCSVHEHLVDPWRQMSAWLRTGKKDTPNAFAFAHEGKKVYEVCSEDANFSQLFSEGMAGDSWLFSRALVSKCRDAFEGLSSLVDVGGGTGNTSKVIAETFPNIHCTVFDLPGPKQTHPNLDYESGNMFTDEIPHADAVLFKWVLCDWPDEPVLKMLKQCKKALTKGKLMIADHVLDHESCNDSNSMGTSLILDMLFMSFLEGSLRTEKQWAKLFAEAGFKDYKITPVGGLRVLIEVYP
COc1cc(/C=C/CO)ccc1O
5.26
5.279014
-0.562943
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COc1cc(/C=C/CO)ccc1O
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LPFSGFRLQKVLRESARDKIIFLHGKVNEEDAVVILEKTPFQVEQVAQLLTGSPELQLQFSNDIYSTYHLFPPRQLNDVKTTVVYPATEKHLQKYLRQDLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLHVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAVRLPFSGFRLQKVLRESARDKIIFLHGKVNEDAVVILEKTPFQVEQVAQLLTGSPELQLQFSNDIYSTYHLFPPRQLNDVKTTVVYPATEKHLQKYLRQDLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLHVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQ
Nc1nc(N)c2c(OCC3CC[NH+](Cc4cccc(Cl)c4Cl)CC3)cccc2n1
0.066
7.180456
0.442259
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SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASLSGWFVAGYSGGDIYHS
CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl
0.081
7.091515
0.39524
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CC([NH3+])C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NCC=O)C(C)O)C(C)O
63.599998
4.196543
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Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)S)C(O)C1O
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MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSMDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSMDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSMDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSMDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSMDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILS
Cc1cc(C2CCCCC2)n(O)c(=O)c1
0.445
6.35164
0.004103
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FKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDR
Cn1cc(C2C[NH+](C3CCc4cccc(F)c43)CC2[NH+](C)C)c2ccccc21
0.011
7.958607
0.853631
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FNILLATDSYKVTHYKQYPPNTSKVYSYFECREYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNI
CCCc1cc(=O)nc(Nc2ccccc2F)[nH]1
360
3.443697
-1.533188
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ISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHDE
COC(=O)CNC(=O)C(C)NC(=O)C(O)C([NH3+])c1ccc(C(F)(F)F)cc1
1.7
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GEQVFAVESIRKKRVRKGKVEYLVKWKGWPPKYSTWEPEEHILDPRLVMAYEEKEE
CC([NH3+])C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)O)C(C)O)C(C)O)C(C)O
55
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GAKLLQILNVRVVGSGERVVVLSHGFGTDQSAWSRVLPYLTRDHRVVLYDLVCAGSVNPDHFDFRRYDNLDAYVDDLLAILDALRIPRCAFVGHSVSAMIGILASIRRPDLFAKLVLIGASPRFLNDSDYHGGFELEEIQQVFDAMGANYSAWATGYAPLAVGADVPAAVQEFSRTLFNMRPDISLHVCQTVFKTDLRGVLGMVRAPCVVVQTTRDVSVPASVAAYLKAHLGGRTTVEFLQTEGHLPHLSAPSLLAQVLRRALARY
CC1C=C(O/C=C2/C(=O)OC3c4ccccc4CC23)OC1=O
2.5
5.60206
-0.392164
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VWGHTQLNRLSFLETVPVVPLRVSDESSEDRPTWSLPDIENVAITHKKPNGLVDTLAYRSVRTCRWLFDTFSLYRFGSITESKVISRCLFLETVAGVPGMVGGMLRHLSSLRYMTRDKGWINTLLVEAENERMHLMTFIELRQPGLPLRVSIIITQAIMYLFLLVAYVISPRFVHRFVGYLEEEAVITYTGVMRAIDEGRLRPTKNDVPEVARVYWNLSKNATFRDLINVIRADEAEHRVVNHTFADMHEKRLQNSVNPFVVLKVWGHTQLNRLSFLETVPVVPLRVSDESSEDRPTWSLPDIENVAITHKKPNGLVDTLAYRSVRTCRWLFDTFSLYRFGSITESKVISRCLFLETVAGVPGMVGGMLRHLSSLRYMTRDKGWINTLLVEAENERMHLMTFIELRQPGLPLRVSIIITQAIMYLFLLVAYVISPRFVHRFVGYLEEEAVITYTGVMRAIDEGRLRPTKNDVPEVARVYWNLSKNATFRDLINVIRADEAEHRVVNHTFADMHEKRLQNSVNPFVVLK
COc1ccc(N2CC[NH+](Cc3cc(=O)oc4c(O)c(O)ccc34)CC2)cc1
0.9
6.045757
-0.157602
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RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1
0.0001
10
1.932818
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O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
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ADCGLRPLFEKKSLEDKTERELLESYIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
CC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])B(O)O
0.00024
9.619789
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DTPANCTYLDLLTWVFQVSSSQRDVNCSVMPQEVVVYLQLDTAYDDLNSHFTIIYNQFEIVLNDYWFAFFEEVTTYCNETMTWVHDVLRNWACFTHLPTSWDWRNVHINFVSPVRNQASCSCYSFASMMLEARIRILTNNSQTPILSPQEVVSCSQYAQCEFPYLIAYAQDFLVEEACFPYTTDSPCEDCFRYYSSEYHYVFYCNEALMLELVHHPMAVAFEVYDDFLHYIYHHTFNPFELTNHAVLLVGYGTDSASGMDYWIVKNSWGTGWGENGYFRIRRGTDECAIESIAVAATPIPKLEDTPANCTYLDLLTWVFQVSSSQRDVNCSVMPQEVVVYLQLDTAYDDLNSHFTIIYNQFEIVLNDYWFAFFEEVTTYCNETMTWVHDVLRNWACFTHLPTSWDWRNVHINFVSPVRNQASCSCYSFASMMLEARIRILTNNSQTPILSPQEVVSCSQYAQCEFPYLIAYAQDFLVEEACFPYTTDSPCEDCFRYYSSEYHYVFYCNEALMLELVHHPMAVAFEVYDDFLHYIYHHTFNPFELTNHAVLLVGYGTDSASGMDYWIVKNSWGTGWGENGYFRIRRGTDECAIESIAVAATPIPKLE
[NH3+]CCCCC(NC(=O)C[NH3+])C(=O)O
5
5.30103
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Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
0.23
6.638272
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SDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECL
CCC([NH2+]C)C(=O)NC1C(=O)N2C(CCC1CO)CCC2C(=O)NC(c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc(C(NC(=O)C4CCC5CCC(CO)C(NC(=O)C(CC)[NH2+]C)C(=O)N54)c4ccccc4)nn3)cc2)nn1
0.0254
7.595166
0.661497
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29794, 29796, 29797, 29800, 29802, 29804, 29805, 29810, 29813, 29815, 29819, 29821, 29822, 29823, 29824, 29825, 29828, 29829, 29832, 29833, 29836, 29837, 30209, 30210, 30211, 30216, 30219, 30221, 30222, 30224, 30227, 30229, 30231, 30233, 30234, 30235, 30237, 30238, 30240, 30241, 30242, 30244, 30247, 30249, 30250, 30252, 30254, 30255, 30256, 30257, 30258, 30261, 30263, 30264, 30266, 30267, 30268, 30269, 30270, 30272, 30273, 30274, 30276, 30277, 30278, 30279, 30280, 30282, 30283, 30285, 30287, 30288, 30291, 30293, 30295, 30296, 30297, 30299, 30300, 30301, 30303, 30304, 30306, 30308, 30309, 30312, 30314, 30316, 30317, 30322, 30325, 30327, 30331, 30333, 30334, 30335, 30336, 30337, 30340, 30341, 30344, 30345, 30348, 30349, 30721, 30722, 30723, 30725, 30726, 30728, 30731, 30733, 30734, 30736, 30739, 30741, 30743, 30745, 30746, 30747, 30749, 30750, 30752, 30753, 30754, 30756, 30759, 30761, 30762, 30764, 30766, 30767, 30768, 30769, 30770, 30773, 30775, 30776, 30778, 30779, 30780, 30781, 30782, 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HGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVGGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLV
O=c1[nH]cnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O
93
4.031517
-1.222436
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HGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVGGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLV
O=c1[nH]cnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O
93
4.031517
-1.222436
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QILPIRFQEHLQLQNLGINPANIGFSTLTMESDKFICIREKVGEQAQVVIIDMNDPSNPIRRPISADSAIMNPASKVIALKAGKTLQIFNIEMKSKMKAHTMTDDVTFWKWISLNTVALVTDNAVYHWSMEGESQPVKMFDRHSSLAGCQIINYRTDAKQKWLLLTGISAQQNRVVGAMQLYSVDRKVSQPIEGHAASFAQFKMEGNAEESTLFCFAVRGQAGGKLHIIEVGTPPTGNQPFPKKAVDVFFPPEAQNDFPVAMQISEKHDVVFLITKYGYIHLYDLETGTCIYMNRISGETIFVTAPHEATAGIIGVNRKGQVLSVCVEEENIIPYITNVLQNPDLALRMAVRNNLAGAEELFARKFNALFAQGNYSEAAKVAANAPKGILRTPDTIRRFQSVPAQPGQTSPLLQYFGILLDQGQLNKYESLELCRPVLQQGRKQLLEKWLKEDKLECSEELGDLVKSVDPTLALSVYLRANVPNKVIQCFAETGQVQKIVLYAKKVGYTPDWIFLLRNVMRISPDQGQQFAQMLVQDEEPLADITQIVDVFMEYNLIQQCTAFLLDALKNNR
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(COP(=O)(O)O)NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)O
47
4.327902
-1.065751
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EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
O=C(O)c1cccc(-c2ccccc2O)c1
175
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N=C(N)NCCCC([NH3+])C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CS)C(=O)O
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PFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFTGLF
N=C(N)NCCCC([NH3+])C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CS)C(=O)O
0.157
6.804101
0.243298
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REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGT
[NH3+]C(Cc1ccc(F)cc1)C(=O)O
0.95
6.022276
-0.170016
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REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGT
[NH3+]C(Cc1ccc(F)cc1)C(=O)O
0.95
6.022276
-0.170016
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MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEETEIMISMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEETEIM
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCCCCCCCNC(=O)CC1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2
0.2328
6.633017
0.152854
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VPAWDSDIIFKCLCYFHTLYPGLIPLETFPPATIFNFKQKIISILEDKKAVLRGEPIKGPLPICCSKENYRRHLQRTTLLPVFMWYHPTPKTLSDTMQTMKQLAIKGSVGASHWLLVIVDIQARRLVYFDSLYNYVMPPENMKKELQSFAQQLDQVYPAYDSKKFSVKIAAKEVIQRGSGSSCGAWCCQFLHWYLKDPLTDALNDLPVDSVERHENLASFVQACEAAVQDLPELSWPEA
CCC(C)C(NC(=O)C(c1cc(Cl)cc(Cl)c1)[NH+](C)C)C(=O)NCc1ccnc(C=N)n1
204
3.69037
-1.402784
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SFNRTSFPDGFVFGAASSAYQFEGAAKEGGKGPNIWDTFTHEFPGKISNGSTGDVADDFYHRYKEDVKVLKFIGLDGFRMSISWARVLPRGKLSGGVNKEGIAFYNNVINDLLSKGIQPFITIFHWDLPQALEDEYGGFLSPHIVNDFRDFAELCFKEFGDRVKHWITMNEPWSYSYGGYDAGLLAPGRCSAFMAFCPKGNSGTEPYIVTHNLLLSHAAAVKLYKEKYQAYQKGQIGITLVTYWMIPYSNSKADKDAAQRALDFMYGWFIEPLSFGEYPKSMRRLVGKRLPRFTKEQAMLVKGSFDFLGLNYYIANYVLNVPTSNSVNLSYTTDSLSNQTAFRNGVAIGRPTGVPAFFMYPKGLKDLLVYTKEKYNDPVIYITENGMGDNNNVTTEEGIKDPQRVYFYNQHLLSLKNAIAAGVKVKGYFTWAFLDNFEWLSGYTQRFGIVYVDFKDGLKRYPKHSALWFKKFLLK
N=C(Cc1ccccc1)NC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
140
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TPAFDKPKVELHVHLDGAIKPETILYYGKRRGIALPADTPEELQNIIGMDKPLTLPDFLAKFDYYMPAIAGCRDAIKRIAYEFVEMKAKDGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVSLVNQGLQEGERDFGVKVRSILCCMRHQPSWSSEVVELCKKYREQTVVAIDLAGDETIEGSSLFPGHVQAYAEAVKSGVHRTVHAGEVGSANVVKEAVDTLKTERLGHGYHTLEDTTLYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRFKNDQVNYSLNTDDPLIFKSTLDTDYQMTKKDMGFTEEEFKRLNINAAKSSFLPEDEKKELLDLLYKAYR
NC(=O)c1cn(C(CO)CCc2ccccc2)cn1
5.9
5.229148
-0.589305
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TPAFDKPKVELHVHLDGAIKPETILYYGKRRGIALPADTPEELQNIIGMDKPLTLPDFLAKFDYYMPAIAGCRDAIKRIAYEFVEMKAKDGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVSLVNQGLQEGERDFGVKVRSILCCMRHQPSWSSEVVELCKKYREQTVVAIDLAGDETIEGSSLFPGHVQAYAEAVKSGVHRTVHAGEVGSANVVKEAVDTLKTERLGHGYHTLEDTTLYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRFKNDQVNYSLNTDDPLIFKSTLDTDYQMTKKDMGFTEEEFKRLNINAAKSSFLPEDEKKELLDLLYKAYR
NC(=O)c1cn(C(CO)CCc2ccccc2)cn1
5.9
5.229148
-0.589305
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134658, 134661, 134663, 134665, 134666, 134684, 134685, 135169, 135170, 135173, 135175, 135197, 135681, 135682, 135685, 135687, 135689, 135690, 135692, 135698, 135701, 135708, 135709, 136193, 136194, 136197, 136199, 136201, 136202, 136204, 136206, 136207, 136209, 136210, 136211, 136213, 136214, 136215, 136216, 136217, 136220, 136221, 136705, 136706, 136709, 136711, 136713, 136732, 136733, 137217, 137218, 137221, 137223, 137225, 137226, 137228, 137233, 137234, 137237, 137244, 137245, 137729, 137730, 137733, 137735, 140801, 140802, 140805, 147457, 147969, 147970, 147997, 148481, 148482, 148485, 148487, 148489, 148490, 148492, 148494, 148495, 148508, 148509, 148993, 148994, 148997, 148999, 149001, 149002, 149004, 149006, 149007, 149009, 149010, 149011, 149013, 149020, 149021, 149505, 149506, 149509, 149511, 149513, 149514, 149516, 149518, 149519, 149521, 149522, 149523, 149525, 149526, 149527, 149528, 149529, 149532, 149533, 150017, 150018, 150021, 150023, 150025, 150026, 150028, 150030, 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169487 ]
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
CNC(=O)CCC(=O)NC(Cc1ccccc1)C(O)CN(CC1CC1)S(=O)(=O)c1cccc(OC)c1
0.024
7.619789
0.674513
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13337, 13340, 13342, 13344, 13345, 13347, 13348, 13350, 13351, 13354, 13357, 13361, 13363, 13365, 13366, 13367, 13368, 13370, 13371, 13373, 13825, 13826, 13827, 13830, 13832, 13833, 13834, 13837, 13839, 13840, 13842, 13843, 13845, 13846, 13847, 13848, 13849, 13852, 13854, 13856, 13857, 13859, 13860, 13862, 13863, 13866, 13869, 13873, 13875, 13877, 13878, 13879, 13880, 13882, 13883, 13885, 14337, 14338, 14339, 14342, 14344, 14345, 14346, 14349, 14351, 14352, 14354, 14355, 14357, 14358, 14359, 14360, 14361, 14364, 14366, 14368, 14369, 14371, 14372, 14374, 14375, 14378, 14381, 14385, 14387, 14389, 14390, 14391, 14392, 14394, 14395, 14397, 14849, 14850, 14851, 14854, 14856, 14857, 14858, 14861, 14863, 14864, 14866, 14867, 14869, 14870, 14871, 14872, 14873, 14876, 14878, 14880, 14881, 14883, 14884, 14886, 14887, 14890, 14893, 14897, 14899, 14901, 14902, 14903, 14904, 14906, 14907, 14909, 15361, 15362, 15363, 15366, 15368, 15369, 15370, 15373, 15375, 15376, 15378, 15379, 15381, 15382, 15383, 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17431, 17432, 17433, 17436, 17438, 17440, 17441, 17443, 17444, 17446, 17447, 17450, 17453, 17457, 17459, 17461, 17462, 17463, 17464, 17466, 17467, 17469, 17929, 17933, 17936, 17938, 17939, 17941, 17942, 17943, 17944, 17945, 17955, 17956, 17958, 17959, 17962, 17965, 17969, 17971, 17973, 17974, 17975, 17976, 17981, 18470, 18485, 18486, 19510, 22017, 22018, 22022, 22069, 22070, 22071, 22072, 22074, 22075, 22077, 22529, 22530, 22531, 22534, 22579, 22581, 22582, 22583, 22584, 22586, 22587, 22589, 23041, 23042, 23043, 23046, 23048, 23049, 23050, 23053, 23055, 23056, 23058, 23059, 23064, 23065, 23068, 23070, 23072, 23073, 23075, 23076, 23078, 23079, 23082, 23085, 23089, 23091, 23093, 23094, 23095, 23096, 23098, 23099, 23101, 23553, 23554, 23555, 23558, 23560, 23561, 23562, 23565, 23567, 23568, 23570, 23571, 23573, 23574, 23575, 23576, 23577, 23580, 23582, 23584, 23585, 23587, 23588, 23590, 23591, 23594, 23597, 23601, 23603, 23605, 23606, 23607, 23608, 23610, 23611, 23613, 24065, 24066, 24067, 24070, 24072, 24073, 24074, 24077, 24079, 24080, 24082, 24083, 24085, 24086, 24087, 24088, 24089, 24092, 24094, 24096, 24097, 24099, 24100, 24102, 24103, 24106, 24109, 24113, 24115, 24117, 24118, 24119, 24120, 24122, 24123, 24125, 24577, 24578, 24579, 24582, 24584, 24585, 24586, 24589, 24591, 24592, 24594, 24595, 24597, 24598, 24599, 24600, 24601, 24604, 24606, 24608, 24609, 24611, 24612, 24614, 24615, 24618, 24621, 24625, 24627, 24629, 24630, 24631, 24632, 24634, 24635, 24637, 25089, 25090, 25091, 25094, 25096, 25097, 25098, 25101, 25103, 25104, 25106, 25107, 25109, 25110, 25111, 25112, 25113, 25116, 25118, 25120, 25121, 25123, 25124, 25126, 25127, 25130, 25133, 25137, 25139, 25141, 25142, 25143, 25144, 25146, 25147, 25149, 25601, 25602, 25603, 25606, 25608, 25609, 25610, 25613, 25615, 25616, 25618, 25619, 25621, 25622, 25623, 25624, 25625, 25628, 25630, 25632, 25633, 25635, 25636, 25638, 25639, 25642, 25645, 25649, 25651, 25653, 25654, 25655, 25656, 25658, 25659, 25661, 26113, 26114, 26115, 26118, 26120, 26121, 26122, 26125, 26127, 26128, 26130, 26131, 26133, 26134, 26135, 26136, 26137, 26140, 26142, 26144, 26145, 26147, 26148, 26150, 26151, 26154, 26157, 26161, 26163, 26165, 26166, 26167, 26168, 26170, 26171, 26173, 26625, 26626, 26627, 26630, 26632, 26633, 26634, 26637, 26639, 26640, 26642, 26643, 26645, 26646, 26647, 26648, 26649, 26652, 26654, 26656, 26657, 26659, 26660, 26662, 26663, 26666, 26669, 26673, 26675, 26677, 26678, 26679, 26680, 26682, 26683, 26685, 27137, 27138, 27139, 27142, 27144, 27145, 27146, 27149, 27151, 27152, 27154, 27155, 27157, 27158, 27159, 27160, 27161, 27164, 27166, 27168, 27169, 27171, 27172, 27174, 27175, 27178, 27181, 27185, 27187, 27189, 27190, 27191, 27192, 27194, 27195, 27197, 27649, 27650, 27651, 27654, 27656, 27657, 27658, 27661, 27663, 27664, 27666, 27667, 27669, 27670, 27671, 27672, 27673, 27676, 27678, 27680, 27681, 27683, 27684, 27686, 27687, 27690, 27693, 27697, 27699, 27701, 27702, 27703, 27704, 27706, 27707, 27709, 28161, 28162, 28163, 28166, 28168, 28169, 28170, 28173, 28175, 28176, 28178, 28179, 28182, 28183, 28184, 28185, 28192, 28193, 28195, 28196, 28198, 28199, 28202, 28205, 28209, 28211, 28213, 28214, 28215, 28216, 28218, 28219, 28221, 28673, 28674, 28675, 28678, 28680, 28681, 28682, 28685, 28687, 28688, 28690, 28691, 28693, 28694, 28695, 28696, 28697, 28700, 28702, 28704, 28705, 28707, 28708, 28710, 28711, 28714, 28717, 28721, 28723, 28725, 28726, 28727, 28728, 28730, 28731, 28733, 29185, 29186, 29187, 29190, 29192, 29193, 29194, 29197, 29208, 29209, 29223, 29226, 29229, 29233, 29235, 29237, 29238, 29239, 29240, 29242, 29243, 29245, 29697, 29698, 29699, 29702, 29704, 29705, 29706, 29738, 29741, 29745, 29747, 29749, 29750, 29751, 29752, 29754, 29755, 29757, 30209, 30210, 30211, 30214, 30216, 30217, 30259, 30261, 30262, 30263, 30264, 30266, 30267, 30269, 30721, 30722, 30723, 30726, 30774, 30775, 30776, 30778, 30779, 31798, 31799, 32769, 32771, 32774, 32777, 32806, 32813, 32819, 32821, 32822, 32823, 32824, 32829, 33795, 33798, 33801, 33810, 33820, 33822, 33824, 33828, 33830, 33831, 33843, 33845, 33846, 33847, 36406, 37377, 37378, 37379, 37382, 37429, 37430, 37431, 37432, 37435, 37889, 37890, 37891, 37894, 37896, 37897, 37898, 37901, 37903, 37906, 37918, 37920, 37921, 37923, 37927, 37930, 37933, 37937, 37939, 37941, 37942, 37943, 37944, 37946, 37947, 37949, 38401, 38402, 38403, 38406, 38408, 38409, 38410, 38413, 38415, 38416, 38418, 38419, 38421, 38423, 38424, 38425, 38428, 38430, 38432, 38433, 38435, 38436, 38438, 38439, 38442, 38445, 38449, 38451, 38453, 38454, 38455, 38456, 38458, 38459, 38461, 38913, 38914, 38915, 38918, 38920, 38921, 38922, 38925, 38927, 38928, 38930, 38931, 38933, 38934, 38935, 38936, 38937, 38940, 38942, 38944, 38945, 38947, 38948, 38950, 38951, 38954, 38957, 38961, 38963, 38965, 38966, 38967, 38968, 38970, 38971, 38973, 39425, 39426, 39427, 39430, 39432, 39433, 39434, 39437, 39439, 39440, 39442, 39443, 39445, 39446, 39447, 39448, 39449, 39452, 39456, 39457, 39459, 39460, 39462, 39463, 39466, 39469, 39473, 39475, 39477, 39478, 39479, 39480, 39482, 39483, 39485, 39937, 39938, 39939, 39942, 39944, 39945, 39946, 39949, 39951, 39952, 39954, 39955, 39957, 39958, 39959, 39960, 39961, 39964, 39966, 39968, 39969, 39971, 39972, 39974, 39975, 39978, 39981, 39985, 39987, 39989, 39990, 39991, 39992, 39994, 39995, 39997, 40449, 40450, 40451, 40454, 40456, 40457, 40458, 40461, 40463, 40464, 40466, 40467, 40469, 40470, 40471, 40472, 40473, 40476, 40478, 40480, 40481, 40483, 40484, 40486, 40487, 40490, 40493, 40497, 40499, 40501, 40502, 40503, 40504, 40506, 40507, 40509, 40961, 40962, 40963, 40966, 40968, 40969, 40970, 40973, 40975, 40976, 40978, 40979, 40981, 40982, 40983, 40984, 40985, 40988, 40990, 40992, 40993, 40995, 40996, 40998, 40999, 41002, 41005, 41009, 41011, 41013, 41014, 41015, 41016, 41018, 41019, 41021, 41473, 41474, 41475, 41478, 41480, 41481, 41482, 41485, 41487, 41488, 41490, 41491, 41493, 41494, 41495, 41496, 41497, 41500, 41502, 41504, 41505, 41507, 41508, 41510, 41511, 41514, 41517, 41521, 41523, 41525, 41526, 41527, 41528, 41530, 41531, 41533, 41985, 41986, 41987, 41990, 41992, 41993, 41994, 41997, 41999, 42000, 42002, 42003, 42005, 42006, 42007, 42008, 42009, 42012, 42014, 42016, 42017, 42019, 42020, 42022, 42023, 42026, 42029, 42033, 42035, 42037, 42038, 42039, 42040, 42042, 42043, 42045, 42497, 42498, 42499, 42502, 42504, 42505, 42506, 42509, 42511, 42512, 42514, 42515, 42517, 42518, 42519, 42520, 42521, 42524, 42526, 42528, 42529, 42531, 42532, 42534, 42535, 42538, 42541, 42545, 42547, 42549, 42550, 42551, 42552, 42554, 42555, 42557, 43009, 43010, 43011, 43014, 43016, 43017, 43018, 43021, 43023, 43024, 43026, 43027, 43029, 43030, 43031, 43032, 43033, 43036, 43038, 43040, 43041, 43043, 43044, 43046, 43047, 43050, 43053, 43057, 43059, 43061, 43062, 43063, 43064, 43066, 43067, 43069, 43521, 43522, 43523, 43526, 43528, 43529, 43530, 43533, 43535, 43536, 43538, 43539, 43541, 43542, 43543, 43544, 43545, 43548, 43550, 43552, 43553, 43555, 43556, 43558, 43559, 43562, 43565, 43569, 43571, 43573, 43574, 43575, 43576, 43578, 43579, 43581, 44033, 44034, 44035, 44038, 44040, 44041, 44042, 44045, 44047, 44048, 44050, 44051, 44053, 44054, 44055, 44056, 44057, 44060, 44062, 44064, 44065, 44067, 44068, 44070, 44071, 44074, 44077, 44081, 44083, 44085, 44086, 44087, 44088, 44090, 44091, 44093, 44545, 44546, 44547, 44550, 44552, 44553, 44554, 44557, 44559, 44560, 44562, 44563, 44565, 44566, 44567, 44568, 44569, 44572, 44574, 44576, 44577, 44579, 44580, 44582, 44583, 44586, 44589, 44593, 44595, 44597, 44598, 44599, 44600, 44602, 44603, 44605, 45057, 45058, 45059, 45062, 45064, 45065, 45066, 45069, 45071, 45072, 45074, 45075, 45077, 45078, 45079, 45080, 45081, 45084, 45086, 45088, 45089, 45091, 45092, 45094, 45095, 45098, 45101, 45105, 45107, 45109, 45110, 45111, 45112, 45114, 45115, 45117, 45569, 45570, 45571, 45574, 45576, 45577, 45578, 45581, 45583, 45584, 45586, 45587, 45589, 45590, 45593, 45596, 45598, 45600, 45601, 45603, 45604, 45606, 45607, 45610, 45613, 45617, 45619, 45621, 45622, 45623, 45624, 45626, 45627, 45629, 46081, 46082, 46083, 46086, 46088, 46089, 46090, 46093, 46095, 46096, 46098, 46099, 46101, 46102, 46103, 46104, 46105, 46108, 46110, 46112, 46113, 46115, 46116, 46118, 46119, 46122, 46125, 46129, 46131, 46133, 46134, 46135, 46136, 46138, 46139, 46141, 46593, 46594, 46595, 46598, 46600, 46601, 46602, 46607, 46608, 46610, 46613, 46614, 46620, 46622, 46624, 46627, 46643, 46645, 46646, 46647, 46648, 46650, 46651, 46653, 47107, 47110, 47158, 47159, 47646, 47670, 48646, 48649, 48650, 48655, 48656, 48658, 48659, 48661, 48668, 48670, 48672, 48673, 48675, 48676, 48678, 48679, 48685, 48691, 48693, 48694, 48695, 49182, 49666, 49667, 49670, 49672, 49673, 49674, 49677, 49679, 49680, 49682, 49683, 49685, 49686, 49687, 49688, 49689, 49692, 49694, 49696, 49697, 49699, 49700, 49702, 49703, 49706, 49709, 49713, 49715, 49717, 49718, 49719, 49720, 49725 ]
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
CNC(=O)CCC(=O)NC(Cc1ccccc1)C(O)CN(CC1CC1)S(=O)(=O)c1cccc(OC)c1
0.024
7.619789
0.674513
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)C1C[NH2+]CC1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl
0.77
6.113509
-0.121785
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)C1C[NH2+]CC1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl
0.77
6.113509
-0.121785
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MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGEGFTSQTARPQAPATVGLAFRADDTFEALIEPFSSPPELPDVMKMMYVKLISSDGHEFIVKREHALTSGTIKAMLSNEVNFREIPSHVLSKVCMYFTYKVRYTNSSTEIPEFPIAPEIALELLMAANFLDCVLRSVNSREPSQVIFNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLT
CC(=O)NC(C(=O)N1CC(O)C(F)C1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
3.08
5.511449
-0.440066
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MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGEGFTSQTARPQAPATVGLAFRADDTFEALIEPFSSPPELPDVMKMMYVKLISSDGHEFIVKREHALTSGTIKAMLSNEVNFREIPSHVLSKVCMYFTYKVRYTNSSTEIPEFPIAPEIALELLMAANFLDCVLRSVNSREPSQVIFNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLT
CC(=O)NC(C(=O)N1CC(O)C(F)C1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
3.08
5.511449
-0.440066
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GPAPRVLELFYDVLSPYSWLGFEVLCRYQHLWNIKLKLRPALLAGIMKDSGNQPPAMVPHKGQYILKEIPLLKQLFQVPMSVPKDFFGEHVKKGTVNAMRFLTAVSMEQPEMLEKVSRELWMRIWSRDEDITESQNILSAAEKAGMATAQAQHLLNKISTELVKSKLRETTGAACKYGAFGLPTTVAHVDGKTYMLFGSDRMELLAYLLGEKWMGPVPPTLGPAPRVLELFYDVLSPYSWLGFEVLCRYQHLWNIKLKLRPALLAGIMKDSGNQPPAMVPHKGQYILKEIPLLKQLFQVPMSVPKDFFGEHVKKGTVNAMRFLTAVSMEQPEMLEKVSRELWMRIWSRDEDITESQNILSAAEKAGMATAQAQHLLNKISTELVKSKLRETTGAACKYGAFGLPTTVAHVDGKTYMLFGSDRMELLAYLLGEKWMGPVPPTL
[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
90
4.045757
-1.214907
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CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
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EDHLAKELEDLNKWGLNIFNVAGYSHNRPLTIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIP
CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C
0.033
7.481486
0.601399
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CC(C(=O)NCc1ccc(C(=N)N)nc1)N(C)C(=O)C(CC1CCCCC1)[NH2+]CC(=O)O
0.0202
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38.700001
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KRMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIP
CC(NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(COP(=O)(O)O)NC(=O)C(CCC(N)=O)NC(=O)C1CCC[NH2+]1)C(C)O)C(=O)NCC(=O)O
5.2
5.283997
-0.560309
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SPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQ
Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
0.003
8.522879
1.151934
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HMLEMSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL
O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1
0.0014
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(C(C)O)cc1
0.000048
10.318759
2.101331
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NS(=O)(=O)c1ccc(OCC(O)C[TeH])cc1
0.00062
9.207608
1.513918
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APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCINGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGLFRAAVCTRGVAKAVDFIPVENLETTMRSGSKKGSVVIVGRIVLSGKPAIIPKKQVEGEVQIVSTATQTFLATCINGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGLFRAAVCTRGVAKAVDFIPVENLETTMGSVVIVGRIVLSGKPAIIP
CCCCC(NC(=O)C1C2CCC(C2)N1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
0.041
7.387216
0.551563
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KTSCPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYDATRVKLSSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEHRLIRHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRAR
COC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC
0.32
6.49485
0.079812
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VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
CCC(C)C([NH3+])C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(CS)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)O)C(C)CC)C(C)O
0.075
7.124939
0.41291
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HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
NS(=O)(=O)c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
0.0049
8.309804
1.039292
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NS(=O)(=O)c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
0.0049
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[NH3+]C1CCc2cccc(-c3ccccc3)c2CC1(O)O
0.33
6.481486
0.072747
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MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNYCHPIALPRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLV
Cc1c(C[NH+]2CCN(C(=O)C(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
0.014
7.853872
0.798262
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PTRTLVMTSMPSEKQNVVIQVVDKLKGFSIAPDVCETTTHVLSGKPLRTLNVLLGIARGCWVLSYDWVLWSLELGHWISEEPFELSHHFPAAPLCRSECHLSAGPYRGTLFADQPVMFVSPASSPPVAKLCELVHLCGGRVSQVPRQASIVIGPYSGKKKATVKYLSEKWVLDSITQHKVCAPENYLLS
NC(=O)CCC(NC(=O)C([NH3+])COP(=O)(O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
4.4
5.356547
-0.521955
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(C=N)CCC(N)=O
4.6
5.337242
-0.532161
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWEPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWEPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(=N)N)C(C)C)C(N)=O
0.014
7.853872
0.798262
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWEPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWEPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(=N)N)C(C)C)C(N)=O
0.014
7.853872
0.798262
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ATLDSWLSNEATVARTAILNNIGADGAWVSGADSGIVVASPSTDNPDYFYTWTRDSGLVIKTLVDLFRNGDTDLLSTIEHYISSQAIIQGVSNPSGDLSSGGLGEPKFNVDETAYTGSWGRPQRDGPALRATAMIGFGQWLLDNGYTSAATEIVWPLVRNDLSYVAQYWNQTGYDLWEEVNGSSFFTIAVQHRALVEGSAFATAVGSSCSWCDSQAPQILCYLQSFWTGSYILANFDSSRSGKDTNTLLGSIHTFDPEAGCDDSTFQPCSPRALANHKEVVDSFRSIYTLNDGLSDSEAVAVGRYPEDSYYNGNPWFLCTLAAAEQLYDALYQWDKQGSLEITDVSLDFFKALYSGAATGTYSSSSSTYSSIVSAVKTFADGFVSIVETHAASNGSLSEQFDKSDGDELSARDLTWSYAALLTANNRRNSVVPPSWGETSASSVPGTCAATSASGTYSSVTVTSWPSIVATG
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1CC(CO)C(O)C(O)C1O
0.01
8
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EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKTYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLDMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2COC1=NS(=O)(=O)c2ccccc21
0.6
6.221849
-0.064511
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EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKTYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLDMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2COC1=NS(=O)(=O)c2ccccc21
0.6
6.221849
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RQQLALLSVSEKAGLVEFARSLNALGLGLIASGGTATALRDAGLPVRDVSDLTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMNKQDFSLVRVVVCNLYPFVKTVSSPGVTVPEAVEKIDIGGVALLRAAAKNHARVTVVCDPADYSSVAKEMAASKDKDTSVETRRHLALKAFTHTAQYDAAISDYFRKEYSKGVSQLPLRYGMNPHQSPAQLYTTRPKLPLTVVNGSPGFINLCDALNAWQLVKELKQALGIPAAASFKHVSPAGAAVGIPLSEEEAQVCMVHDLHKTLTPLASAYARSRGADRMSSFGDFIALSDICDVPTAKIISREVSDGVVAPGYEEEALKILSKKKNGGYCVLQMDPNYEPDDNEIRTLYGLQLMQKRNNAVIDRSLFKNIVTKNKTLPESAVRDLIVASIAVKYTQSNSVCYAKDGQVIGIGAGQQSRIHCTRLAGDKANSWWLRHHPRVLSMKFKAGVKRAEVSNAIDQYVTGTIGEDEDLVKWQAMFEEVPAQLTEAEKKQWIAKLTAVSLSSDAFFPFRDNVDRAKRIGVQFIVAPSGSAADEVVIEACNELGITLIHTNLRLFHHRQQLALLSVSEKAGLVEFARSLNALGLGLIASGGTATALRDAGLPVRDVSDLTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMNKQDFSLVRVVVCNLYPFVKTVSSPGVTVPEAVEKIDIGGVALLRAAAKNHARVTVVCDPADYSSVAKEMAASKDKDTSVETRRHLALKAFTHTAQYDAAISDYFRKEYSKGVSQLPLRYGMNPHQSPAQLYTTRPKLPLTVVNGSPGFINLCDALNAWQLVKELKQALGIPAAASFKHVSPAGAAVGIPLSEEEAQVCMVHDLHKTLTPLASAYARSRGADRMSSFGDFIALSDICDVPTAKIISREVSDGVVAPGYEEEALKILSKKKNGGYCVLQMDPNYEPDDNEIRTLYGLQLMQKRNNAVIDRSLFKNIVTKNKTLPESAVRDLIVASIAVKYTQSNSVCYAKDGQVIGIGAGQQSRIHCTRLAGDKANSWWLRHHPRVLSMKFKAGVKRAEVSNAIDQYVTGTIGEDEDLVKWQAMFEEVPAQLTEAEKKQWIAKLTAVSLSSDAFFPFRDNVDRAKRIGVQFIVAPSGSAADEVVIEACNELGITLIHTNLRLFHH
O=C1NS(=O)(=O)Nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
0.15
6.823909
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RQQLALLSVSEKAGLVEFARSLNALGLGLIASGGTATALRDAGLPVRDVSDLTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMNKQDFSLVRVVVCNLYPFVKTVSSPGVTVPEAVEKIDIGGVALLRAAAKNHARVTVVCDPADYSSVAKEMAASKDKDTSVETRRHLALKAFTHTAQYDAAISDYFRKEYSKGVSQLPLRYGMNPHQSPAQLYTTRPKLPLTVVNGSPGFINLCDALNAWQLVKELKQALGIPAAASFKHVSPAGAAVGIPLSEEEAQVCMVHDLHKTLTPLASAYARSRGADRMSSFGDFIALSDICDVPTAKIISREVSDGVVAPGYEEEALKILSKKKNGGYCVLQMDPNYEPDDNEIRTLYGLQLMQKRNNAVIDRSLFKNIVTKNKTLPESAVRDLIVASIAVKYTQSNSVCYAKDGQVIGIGAGQQSRIHCTRLAGDKANSWWLRHHPRVLSMKFKAGVKRAEVSNAIDQYVTGTIGEDEDLVKWQAMFEEVPAQLTEAEKKQWIAKLTAVSLSSDAFFPFRDNVDRAKRIGVQFIVAPSGSAADEVVIEACNELGITLIHTNLRLFHHRQQLALLSVSEKAGLVEFARSLNALGLGLIASGGTATALRDAGLPVRDVSDLTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMNKQDFSLVRVVVCNLYPFVKTVSSPGVTVPEAVEKIDIGGVALLRAAAKNHARVTVVCDPADYSSVAKEMAASKDKDTSVETRRHLALKAFTHTAQYDAAISDYFRKEYSKGVSQLPLRYGMNPHQSPAQLYTTRPKLPLTVVNGSPGFINLCDALNAWQLVKELKQALGIPAAASFKHVSPAGAAVGIPLSEEEAQVCMVHDLHKTLTPLASAYARSRGADRMSSFGDFIALSDICDVPTAKIISREVSDGVVAPGYEEEALKILSKKKNGGYCVLQMDPNYEPDDNEIRTLYGLQLMQKRNNAVIDRSLFKNIVTKNKTLPESAVRDLIVASIAVKYTQSNSVCYAKDGQVIGIGAGQQSRIHCTRLAGDKANSWWLRHHPRVLSMKFKAGVKRAEVSNAIDQYVTGTIGEDEDLVKWQAMFEEVPAQLTEAEKKQWIAKLTAVSLSSDAFFPFRDNVDRAKRIGVQFIVAPSGSAADEVVIEACNELGITLIHTNLRLFHH
O=C1NS(=O)(=O)Nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
0.15
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0.253769
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NKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWAKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMDEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIEDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQHFYNIKLEGKVPMHKLFLEMLEA
CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
0.297
6.527244
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CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
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0.096936
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SRAEDYEVLYTIGTGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKERQYLDEEFVLRVMTQLTLALKECHRRSRDLKPANVFLDGKQNVKLGDFVGTPYYMSPEQMNNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH
CCC1CN(c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)CCC1C(=O)O
1.5
5.823909
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SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
CCOc1cc(C2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cc(C)cs1)C(CC)C(=O)N2C
0.044
7.356547
0.53535
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CCOc1cc(C2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cc(C)cs1)C(CC)C(=O)N2C
0.044
7.356547
0.53535
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLVPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHGVSLLNPPETLNL
Cc1nc(C)c(-c2ccnc(N)n2)s1
6.5
5.187087
-0.611541
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GSHMVGQLSRGAIAAIMQKGDTNIKPILQVINIRPITTGNSPPRYRLLMSDGLNTLSSFMLATQLNPLVEEEQLSSNCVCQIHRFIVNTLKDGRRVVILMELEVLKSAEAVGVKIGNPVPYNE
O=C(O)c1cc(-c2ccc(CNC(=O)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
2.9
5.537602
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GSHMVGQLSRGAIAAIMQKGDTNIKPILQVINIRPITTGNSPPRYRLLMSDGLNTLSSFMLATQLNPLVEEEQLSSNCVCQIHRFIVNTLKDGRRVVILMELEVLKSAEAVGVKIGNPVPYNE
O=C(O)c1cc(-c2ccc(CNC(=O)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
2.9
5.537602
-0.42624
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RLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKGTRITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRDNHLSIVTLEEAPFVIVEDIDPTETCVRNTVPCRKFVKINNSTNEGMNVKKCCKGFCIDILKKLSRTVKFTYDLYLVTNGKHGKKVNNVWNGMIGEVVYQRAVMAVGSLTINEERSEVVDFSVPFVETGISVMVSRGTQVTGLSDKKFQRPHDYSPPFRFGTVPNGSTERNIRNNYPYMHQYMTRFNQRGVEDALVSLKTGKLDAFIYDAAVLNYKAGRDEGCKLVTIGSGYIFATTGYGIALQKGSPWKRQIDLALLQFVGDGEMEELETLWLTGICH
[NH3+]C(CC1CC(C(=O)O)[NH2+]N1c1ccccc1)C(=O)O
0.0226
7.645892
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[NH3+]C(CC1CC(C(=O)O)[NH2+]N1c1ccccc1)C(=O)O
0.0226
7.645892
0.688313
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QNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK
NC(=O)c1cccc(NC(=O)/C=C\C(=O)O)c1
7.6
5.119186
-0.647436
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NC(=O)c1cccc(NC(=O)/C=C\C(=O)O)c1
7.6
5.119186
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O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4S(=O)(=O)N4CCCC4)n3)ccc2N1
0.017
7.769551
0.753685
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KRRVVVTGLGMLSPVGNTVESTWKALLAGQSGISLIDHFDTSAYATKFAGLVKDFNCEDIISRKEQRKMDAFIQYGIVAGVQAMQDSGLEITEENATRIGAAIGSGIGGLGLIEENHTSLMNGGPRKISPFFVPSTIVNMVAGHLTIMYGLRGPSISIATAATSGVHNIGHAARIIAYGDADVMVAGGAEKASTPLGVGGFGAARALSTRNDNPQAASRPWDKERDGFVLGDGAGMLVLEEYEHAKKRGAKIYAELVGFGMSSDAYHMTSPPENGAGAALAMANALRDAGIEASQIGYVNAHGTSTPAGDKAEAQAVKTIFGEAASRVLVSSTKSMTGHLLGAAGAVESIYSILALRDQAVPPTINLDNPDEGCDLDFVPHEARQVSGMEYTLCNSFGFGGTNGSLIFKKIKRRVVVTGLGMLSPVGNTVESTWKALLAGQSGISLIDHFDTSAYATKFAGLVKDFNCEDIISRKEQRKMDAFIQYGIVAGVQAMQDSGLEITEENATRIGAAIGSGIGGLGLIEENHTSLMNGGPRKISPFFVPSTIVNMVAGHLTIMYGLRGPSISIATAATSGVHNIGHAARIIAYGDADVMVAGGAEKASTPLGVGGFGAARALSTRNDNPQAASRPWDKERDGFVLGDGAGMLVLEEYEHAKKRGAKIYAELVGFGMSSDAYHMTSPPENGAGAALAMANALRDAGIEASQIGYVNAHGTSTPAGDKAEAQAVKTIFGEAASRVLVSSTKSMTGHLLGAAGAVESIYSILALRDQAVPPTINLDNPDEGCDLDFVPHEARQVSGMEYTLCNSFGFGGTNGSLIFKKI
C=C1CC23C=CC(=O)C(C)(CCC(=O)NC4C(=O)CC=C(C(=O)O)C4=O)C2CC1CC3
0.113
6.946921
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MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLMLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGL
Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CCC(C[NH3+])C3)nc2n1
0.064
7.19382
0.449324
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
CCC(CC)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(CO)cc1
0.000005
11.30103
2.620611
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Nc1ncc2n1CC(Cc1cccc3c1OCO3)CC2
1.3
5.886056
-0.242029
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YSTAVLNCLKNLDLWCFDVFSLNQAADDHALRTIVFELLTRHNLISRFKIPTVFLMSFLDALETGYGKYKNPYHNQIHAADVTQTVHCFLLRTGMVHCLSEIELLAIIFAAAIHDYEHTGTTNSFHIQTKSECAIVYNDRSVLENHHISSVFRLMQDDEMNIFINLTKDEFVELRALVIEMVLATDMSCHFQQVKTMKTALQQLERIDKPKALSLLLHAADISHPTKQWLVHSRWTKALMEEFFRQGDKEAELGLPFSPLCDRTSTLVAQSQIGFIDFIVEPTFSVLTDVAEKSVPDVVSFRSTWVKRIQENKQKWKERAA
COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)C[NH+](CC2CCOCC2)CC4)cc1
0.027
7.568636
0.647471
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O=c1c2ccccc2ncn1CC(O)CC1[NH2+]CCCC1O
0.05
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0.506001
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EKLGDICFSLRYVPTAGKLTVVILEAKNLKKMDVGGLSDPYVKIHLMQNGKRLKKKKTTIKKNTLNPYYNESFSFEVPFEQIQKVQVVVTVLDYDKIGKNDAIGKVFVGYNSTGAELRHWSDMLANPRRPIAQWHTLQVEEEVDAMLAVKK
O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O
6.4
5.19382
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O=C(CNC(=O)c1ccccc1S)NC12CC3CC(CC(C3)C1)C2
6.11
5.213959
-0.597335
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NTFIFPATFMWGTSTSSYQIEGGTDEGGRTPSIWDTFCQIPGKVIGGDCGDVACDHFHHFKEDVQLMKQLGFLHYRFSVAWPRIMPAAGIINEEGLLFYEHLLDEIELAGLIPMLTLYHWDLPQWIEDEGGWTQRETIQHFKTYASVIMDRFGERINWWNTINEPYCASILGYGTGEHAPGHENWREAFTAAHHILMCHGIASNLHKEKGLTGKIGITLNMEHVDAASERPEDVAAAIRRDGFINRWFAEPLFNGKYPEDMVEWYGTYLNGLDFVQPGDMELIQQPGDFLGINYYTRSIIRSTNDASLLQVEQVHMEEPVTDMGWEIHPESFYKLLTRIEKDFSKGLPILITENGAAMRDELVNGQIEDTGRQRYIEEHLKACHRFIEEGGQLKGYFVWSFLDNFEWAWGYSKRFGIVHINYETQERTPKQSALWFKQMMAKNGF
OCC1OC(SC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
21,000
1.677781
-2.466744
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220199, 221223 ]
TNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLETNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLE
CCOC1CC2CN(C(=O)C(NC(=O)C(C)[NH2+]C)C3CCC(F)(F)CC3)C(C(=O)NC3CCOc4ccccc43)C[NH+]2C1
0.2
6.69897
0.18772
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PDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYGGHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQECFQERS
O=C(NCc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1)C(O)C(O)C(=O)N1CCCC1c1cccc(Cl)c1
0.002
8.69897
1.245025
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PCPPTNAERLHEFHRAIGAATPERPTPPPPELLRLRQTLLDEESAEVRAEIDHLLARQAAGEALSAGDLAPLAHELADLLYVTYGALDQLGIDADAVFAEVHRANLSKASGPRRADGKQLKPEGWRPADVRGVIERLQHAPCPPTNAERLHEFHRAIGAATPERPTPPPPELLRLRQTLLDEESAEVRAEIDHLLARQAAGEALSAGDLAPLAHELADLLYVTYGALDQLGIDADAVFAEVHRANLSKASGKPEGWRPADVRGVIERLQHA
O=c1ccn(C2CC(O)C(COP(=O)(O)NP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
0.086
7.065502
0.381488
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PCPPTNAERLHEFHRAIGAATPERPTPPPPELLRLRQTLLDEESAEVRAEIDHLLARQAAGEALSAGDLAPLAHELADLLYVTYGALDQLGIDADAVFAEVHRANLSKASGPRRADGKQLKPEGWRPADVRGVIERLQHAPCPPTNAERLHEFHRAIGAATPERPTPPPPELLRLRQTLLDEESAEVRAEIDHLLARQAAGEALSAGDLAPLAHELADLLYVTYGALDQLGIDADAVFAEVHRANLSKASGKPEGWRPADVRGVIERLQHA
O=c1ccn(C2CC(O)C(COP(=O)(O)NP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
0.086
7.065502
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SFEKTPAIKIVGNKFFDSESGEQFFIKGIAYQLQRSTSYIDALADPKICLRDIPFLKMLGVNTLRVYAIDPTKSHDICMEALSAEGMYVLLDLSEPDISINRENPSWDVHIFERYKSVIDAMSSFPNLLGYFAGNEVTNDHTNTFASPFVKAAIRDAKEYISHSNHRKIPVGYSTNDDAMTRDNLARYFVCGDVKADFYGINMYEWCGYSTYGTSGYRERTKEFEGYPIPVFFSEFGCNLVRPRPFTEVSALYGNKMSSVWSGGLAYMYFEEENEYGVVKINDNDGVDILPDFKNLKKEFAKADPKGITEEEYLTSVECPHIAVGVWEANEKLPETPDRSKCACLDEILPCEIVPGKYEEYFSYLCSKVDCSDILANGKTGEYGEFSDCSVEQKLSLQLSKLYCKIGANDRHCPLNDKNVYFNLESLQP
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(n4cc(CCCN5C=CCc6ccccc65)nn4)C3O)C2O)C(O)C(O)C1O
3.1
5.508638
-0.441552
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SFEKTPAIKIVGNKFFDSESGEQFFIKGIAYQLQRSTSYIDALADPKICLRDIPFLKMLGVNTLRVYAIDPTKSHDICMEALSAEGMYVLLDLSEPDISINRENPSWDVHIFERYKSVIDAMSSFPNLLGYFAGNEVTNDHTNTFASPFVKAAIRDAKEYISHSNHRKIPVGYSTNDDAMTRDNLARYFVCGDVKADFYGINMYEWCGYSTYGTSGYRERTKEFEGYPIPVFFSEFGCNLVRPRPFTEVSALYGNKMSSVWSGGLAYMYFEEENEYGVVKINDNDGVDILPDFKNLKKEFAKADPKGITEEEYLTSVECPHIAVGVWEANEKLPETPDRSKCACLDEILPCEIVPGKYEEYFSYLCSKVDCSDILANGKTGEYGEFSDCSVEQKLSLQLSKLYCKIGANDRHCPLNDKNVYFNLESLQP
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(n4cc(CCCN5C=CCc6ccccc65)nn4)C3O)C2O)C(O)C(O)C1O
3.1
5.508638
-0.441552
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