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
NLAGAVEFNDVKTLLREWITTISDPMEEDILQVVKYCTDLIEEKDLEKLDLVIKYMKRLMQQSVESVWNMAFDFILDNVQVVLQQTYGSTLKVT
CSCCC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)O
2.3
5.638272
-0.37302
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0.2
6.69897
0.18772
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PPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSLRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHRVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAKMDWIFHTI
COC(=O)Nc1ccc2c(c1)OCCc1cc(-c3nncn3-c3ccccc3Cl)sc1-2
0.001
9
1.404165
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439830, 439831, 439833, 439834, 439845, 439847, 439848, 439849, 439850, 439855, 439856, 440321, 440322, 440323, 440326, 440328, 440329, 440331, 440332, 440333, 440335, 440337, 440360, 440833, 440834, 440835, 440838, 440840, 440841, 440843, 440844, 440849, 440872, 440873, 441345, 441346, 441347, 441350, 441352, 441353, 441355, 441356, 441357, 441359, 441361, 441364, 441365, 441392, 448513, 448514, 448515, 448518, 448520, 448521, 448523, 448529, 450049, 450050, 450051, 450054, 450056, 450057, 450059, 450060, 450061, 450063, 450065, 450068, 450069, 450070, 450071, 450096, 450561, 450562, 450563, 450566, 450568, 452097, 452098, 452099, 452102, 452104, 452105, 452107, 452108, 452109, 452111, 452113, 452116, 452117, 452144, 452609, 452610, 458773, 460308, 460309, 460310, 462344, 462345, 462347, 462348, 462349, 462351, 462353, 462356, 462357, 462358, 462359, 462361, 462362, 462365, 462367, 462368, 462369, 462370, 462373, 462375, 462379, 462381, 462383, 462384, 464405, 464406, 464407, 464409, 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469516, 469517, 469519, 469521, 469524, 469525, 469526, 469527, 469529, 469530, 469533, 469535, 469536, 469537, 469538, 469541, 469543, 469544, 469545, 469546, 469547, 469549, 469551, 469552, 470017, 470018, 470019, 470022, 470024, 470025, 470027, 470028, 470029, 470031, 470033, 470036, 470037, 470038, 470039, 470041, 470042, 470045, 470047, 470048, 470049, 470050, 470053, 470055, 470056, 470057, 470058, 470059, 470061, 470063, 470064, 470529, 470530, 470531, 470534, 470536, 470537, 470539, 470540, 470541, 470543, 470545, 470548, 470549, 470550, 470551, 470553, 470554, 470557, 470559, 470560, 470561, 470562, 470565, 470567, 470568, 470569, 470570, 470571, 470573, 470575, 470576, 471041, 471042, 471043, 471046, 471048, 471049, 471051, 471052, 471053, 471055, 471057, 471060, 471061, 471062, 471063, 471065, 471066, 471069, 471071, 471072, 471073, 471074, 471077, 471079, 471080, 471081, 471082, 471083, 471085, 471087, 471088, 471553, 471554, 471555, 471558, 471560, 471561, 471563, 471564, 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474635, 474636, 474637, 474639, 474641, 474644, 474645, 474646, 474647, 474649, 474650, 474671, 474672, 475137, 475138, 475139, 475142, 475144, 475145, 475147, 475148, 475149, 475151, 475153, 475156, 475157, 475158, 475159, 475161, 475162, 475165, 475167, 475183, 475184, 475649, 475650, 475651, 475654, 475656, 475657, 475659, 475660, 475661, 475663, 475665, 475668, 475669, 475670, 475671, 475673, 475674, 475677, 475679, 475680, 475681, 475682, 475685, 475687, 475688, 475689, 475690, 475691, 475693, 475695, 475696, 476161, 476162, 476163, 476166, 476168, 476169, 476171, 476172, 476173, 476175, 476177, 476180, 476181, 476182, 476183, 476185, 476186, 476189, 476191, 476192, 476193, 476194, 476197, 476199, 476200, 476201, 476202, 476203, 476205, 476207, 476208, 476673, 476674, 476675, 476678, 476680, 476681, 476683, 476684, 476685, 476687, 476689, 476692, 476693, 476694, 476695, 476697, 476698, 476701, 476703, 476704, 476705, 476706, 476709, 476711, 476712, 476713, 476714, 476715, 476717, 476719, 476720, 477185, 477186, 477187, 477190, 477192, 477193, 477195, 477196, 477197, 477199, 477201, 477204, 477205, 477206, 477207, 477209, 477210, 477213, 477215, 477216, 477217, 477218, 477221, 477223, 477224, 477225, 477226, 477227, 477229, 477231, 477232, 477704, 477705, 477707, 477708, 477709, 477711, 477713, 477716, 477717, 477718, 477719, 477721, 477722, 477725, 477727, 477728, 477729, 477730, 477733, 477735, 477736, 477737, 477738, 477739, 477741, 477743, 477744, 478219, 478220, 478221, 478223, 478225, 478228, 478229, 478230, 478231, 478233, 478234, 478237, 478239, 478240, 478241, 478242, 478245, 478247, 478248, 478249, 478250, 478251, 478253, 478255, 478256, 478741, 478742, 478743, 478745, 478746, 478749, 478751, 478752, 478753, 478754, 478757, 478759, 478760, 478761, 478762, 478763, 478765, 478767, 478768, 491029, 516640, 517663, 517664, 517665, 517666, 540678, 540712 ]
ALVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRISCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRCGHH
NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CCC(=O)O)c1
0.012
7.920819
0.833654
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PPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWTTKMDWIF
COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C#N
0.262
6.581699
0.125724
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HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFAEEGKKLVAASQAALG
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
2.9
5.537602
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MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
CCCC(=O)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1
0.79
6.102373
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SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLEAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRNSLALSLTADQMVSALLDAEPPILYSEYDPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLEAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKKNVVPLSDLLLEMLDAHR
CCCCOC(=O)c1ccc(O)cc1
2.11
5.675717
-0.353225
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O=C(O)c1ccnc(C(=O)O)c1
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EKTVIKNTGTISISQLNKNVWVHTELGSAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK
O=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl
0.02
7.69897
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Cc1ccccc1-n1ncc(C(=O)c2cccc(C3CCN(S(C)(=O)=O)CC3)c2)c1N
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5.455932
-0.469415
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C[N+](C)(CCF)CCCC(=O)O
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6.21467
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SQPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSAQSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAAEANAIRVAGCDQAAVYAPKSALGHSIGAVGALESVLTVLTLRDGVIPPTLNYETPDPEIDLDVVAGEPRYGDYRYAVNNSFGFGGHNVALAFGRYQPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSAQSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAAEANAIRVAGCDQAAVYAPKSALGHSIGAVGALESVLTVLTLRDGVIPPTLNYETPDPEIDLDVVAGEPRYGDYRYAVNNSFGFGGHNVALAFGRY
C=C/C(C)=C/C1(C)SC(=O)C(CCC)=C1O
305
3.5157
-1.495124
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LIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVLIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVLIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVLIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVLIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVLIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVLIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVLIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVLIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVLIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVLIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVLIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHV
O=C(O)C1(O)C=C(CO)C(O)C(O)C1
11.2
4.950782
-0.736464
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SAFITFEGPEGSGKTTVINEVYHRLVKDYDVIMTREPGGVPTGEEIRKIVLEGMDIRTEAMLFAASRREHLVLKVIPALKEGKVVLCDRYIDSSLAYQGYARGIGVEEVRALNEFAINGLYPDLTIYLNVSAEVGRERIIDQEDLKFHEKVIEGYQEIIHQRFKSVNADQPLENVVEDTYQTIIKYLEKSAFITFEGPEGSGKTTVINEVYHRLVKDYDVIMTREPGGVPTGEEIRKIVLEGDMDIRTEAMLFAASRREHLVLKVIPALKEGKVVLCDRYIDSSLAYQGYARGIGVEEVRALNEFAINGLYPDLTIYLNVSAEVGRERIDQEDLKFHEKVIEGYQEIIHNESQRFKSVNADQPLENVVEDTYQTIIKYLEKI
Cc1cn(C2CCC[NH+](C(CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O
0.00033
9.481486
1.658704
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AHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSLMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANREGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFAN
CCCCCCCCOc1cccc(COc2ccc(Br)cc2P(=O)(O)O)c1
0.92
6.036212
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CSPGIWQLDTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAAWWAGIKQEESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDICSPGIWQLDTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAAWWAGIKQEESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDI
Cn1c(C(OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c2ccccc21
16.1
4.793174
-0.819784
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LVDEDAMSQIRKGHDTMFVVLTSRHKNLDTVRAVWTTGDIKTSVDSAVAINDLSVVVDLLNIVNQKASLWKLDLCTTVLPQIEKLLQSKYESYVQTGCTSLKLILQRFLPLITDILAAPPSREERLHKCRLCFKQLKSISGLVKSKSGLSGRHGSAFRELHLLMASMSLQMIVENVKLAREYALLGNYDSAMVYYQGVLDQMNKYLYSVKDTHLRQKWQQVWQEINVEAKQVKDIMKTLESFKL
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CO)C(=O)O
9
5.045757
-0.686255
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DIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV
Cc1ccc2c(c1)SC(c1ccc(N(C)C)cc1)N2C
2.6
5.585027
-0.401169
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0.00179
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1.270494
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IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFPICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILE
CCOc1cc(OC2CCOC2)c(F)c(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
0.081
7.091515
0.39524
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IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFPICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILE
CCOc1cc(OC2CCOC2)c(F)c(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
0.081
7.091515
0.39524
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
Clc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1Cl
0.5
6.30103
-0.022652
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LQAKRFQAQSLGTTYVYDFPEMFRQALFKMWPSPDKYPKDILTYTELVLDPQGQLVEMNRLPGGNEVGMVAFKMTLKTLEYPEGRDIILISNDITFRIGSFGPGEDLLYLRASELARAEGIPRVYLAANSGARIGLAEEIKHMFQVAWVDPEDPHKGIKYLYLTPQDYTRISSLNSVHCKHVEEDGESRYVITDIIGKEEGLGVENLRGSGMIAGETSQDYDEIVTISMVSCRALGIGAYLVRLGQRVIQVENSHIILTGATALNKVLGRDVYTSNNQLGGVQIMHHNGVSHVTVPDDFEGVCTILEWLSYMPKDNRSPVPVVTPKDPIDREIEFQPSRGPYDPRWLLAGRPHPTLKGSWQSGFFDQGSFKEIMVPWAQTVVTGRARLGGIPVGVIAAETRTVELVVPADPANLDSEAKIIQQAGQVWFPDSAYKTAQAIKDFNREKLPLMIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRKYRQPVLIYIPPYAEVRGGSWAVMDTSINPLCIEMYADRESRASVLEPEGTVEIKYQKKDLVKTIRRLDPISKQLKAREDLLLPMYHQVALHFADLHDTAGRMLEKGVIYDILEWKTARSFLYWRLRRLLLESQVKQVQSMLRRWFVETEGAVKAYLWDNNQTVVQWLEAHGLLQAKRFQAQSLGTTYVYDFPEMFRQALFKMWPSPDKYPKDILTYTELVLDPQGQLVEMNRLPGGNEVGMVAFKMTLKTLEYPEGRDIILISNDITFRIGSFGPGEDLLYLRASELARAEGIPRVYLAANSGARIGLAEEIKHMFQVAWVDPEDPHKGIKYLYLTPQDYTRISSLNSVHCKHVEEDGESRYVITDIIGKEEGLGVENLRGSGMIAGETSQDYDEIVTISMVSCRALGIGAYLVRLGQRVIQVENSHIILTGATALNKVLGRDVYTSNNQLGGVQIMHHNGVSHVTVPDDFEGVCTILEWLSYMPKDNRSPVPVVTPKDPIDREIEFQPSRGPYDPRWLLAGRPHPTLKGSWQSGFFDQGSFKEIMVPWAQTVVTGRARLGGIPVGVIAAETRTVELVVPADPANLDSEAKIIQQAGQVWFPDSAYKTAQAIKDFNREKLPLMIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRKYRQPVLIYIPPYAEVRGGSWAVMDTSINPLCIEMYADRESRASVLEPEGTVEIKYQKKDLVKTIRRLDPISKQLKAREDLLLPMYHQVALHFADLHDTAGRMLEKGVIYDILEWKTARSFLYWRLRRLLLESQVKQEVLRACPELSHMHVQSMLRRWFVETEGAVKAYLWDNNQTVVQWLEAH
CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccc(C[NH3+])cc3)nc3ccccc23)CC1
0.33
6.481486
0.072747
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QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIP
COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
0.39
6.408936
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RIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIPSNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGSYSLSVRDYDPRQGDTVKHYKIRTLDNGGFYISPRSTFSTLQELVDHYKKGNDGLCQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNKHTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYIITEFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAANILVSASLVCKIADFGLARVIPIKWTAPEAINFGSFTIKSDVWSFGILLMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWKNRPEERPTFEYIQSVLDDFYTATESQEEIP
COc1cc(-c2nn(C3CCC([NH+]4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
1.22
5.91364
-0.227446
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O=C(O)c1cc(O)c2c(O)c3c(O)cccc3c(O)c2c1
0.29
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PLAAGAVILRRFAFNAAEQLIRDINDVASQSPFRQMVTPGGYTMSVAMTNCGHLGWTTHRQGYLYSPIDPQTNKPWPAMPQSFHNLCQRAATAAGYPDFQPDACLINRYAPGAKLSLHQDKDEPDLRAPIVSVSLGLPAIFQFGGLKRNDPLKRLLLEHGDVVVWGGESRLFYHGIQPLKAGFHPLTIDCRYNLTFRQAGK
O=C(O)c1cc(O)c2c(O)c3c(O)cccc3c(O)c2c1
0.29
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IFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQS
CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
0.77
6.113509
-0.121785
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IFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQS
CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
0.77
6.113509
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PIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQGPIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQGPIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQPIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQAATETLLVQNANPDCKTILKALGATLEEMMTACQPIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQGPIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQG
CC(C)CC(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
99.800003
4.000869
-1.238638
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SPGVVISDDEPGYDLDLFAIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVAVISETGKAKYKSPGVVISDDEPGYDLDLFAIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVAVISETGKAKYKAGVVISDDEPGYDLDLFAIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVAVISETGKAKYKASPGVVISDDEPGYDLDLFAIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVAVISETGKAKYKA
O=c1[nH]cnc2c1ncn2CC(CO)OCCP(=O)(O)O
0.5
6.30103
-0.022652
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CC(=O)NC1C[NH+]2CCC(O)C2C(O)C1O
20
4.69897
-0.869585
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CC(=O)NC1C[NH+]2CCC(O)C2C(O)C1O
20
4.69897
-0.869585
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VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
0.005
8.30103
1.034653
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VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
0.005
8.30103
1.034653
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MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
12
4.920819
-0.752304
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GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHEEDMDDVVDADEYLIPQ
CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)ncc2Cl)c1
0.014
7.853872
0.798262
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MSTDYWLNFTDGGGIVNAVNGSGGNYSVNWSNTGSFVVGKGWTTGSPFRTINYNAGVWAPNGWGALALVGWTRSPLIAYYVVDSWGTARWTGTYKGTVKSDGGTYDIYTTTRYNAPSIDGDRTTFTQYWSVRQSKRPTGSNATITFSNHVNAWKSHGMNLGSNWAYQVMATAGYQSSGSSNVTVW
CCC(=O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1
5.9
5.229148
-0.589305
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Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C([NH3+])Cc2ccc(O)cc2)C(O)C1O
0.00069
9.161151
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TLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPG
CNC(=O)C(NC(=O)c1ccc(-c2ccc(CSC3=NC(=O)C4CCCC4=N3)cc2)o1)C(C)C
0.0094
8.026872
0.889719
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Oc1cc(NCc2ccc(F)cc2)cc(-c2nc(N3CCOCC3)c3sccc3n2)c1
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SSESTTFIVDVSPSMMKNNNVSKSMAYLEYTLLNKSKKSRKTDWISCYLANCPVSENSQEIPNVFQIQSFLAPVTTTATIGFIKRLKQYCDQHSHDSSNEGLQSMIQCLLVVSLDIKQQFQARKILKQIVVFTDNLDDLDIEEIDLLTEELSTRIILIDCGKSNWLKLVEAIPNSRIYNMNELLVEIT
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)O)C(C)O
5.1
5.29243
-0.555851
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FPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLT
CCC([NH2+]C)C(=O)NC1CCCCC2CCC(C(O)[NH2+]C(c3ccccc3)c3ccccc3)N2C1=O
0.067
7.173925
0.438806
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VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
CC([NH3+])C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O)C(C)O
77
4.113509
-1.17909
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DQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDISGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRI
Cc1oc(S(=O)(=O)NCC2OC(O)C(NC(=O)c3cccc(Br)c3)C(O)C2O)cc1C(=O)O
0.01
8
0.875513
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Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
19
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Nc1nc2c([nH]c(=O)n2C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]1
0.052
7.283997
0.496996
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KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK
O=c1[nH]c2ncccc2c2ccccc12
5.54
5.25649
-0.57485
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C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
0.027
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VEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDRKKISKSLGNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEGEVLFSKRSTEGPGSMKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDRKKISKSLGNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEGEVLFSKRST
O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1cccc(O)c1
0.029
7.537602
0.631065
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SPFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVVPALRKMQGILDPRPTIIKARLSCDVKLDPRPEYHRCILTWHHQEPLPWAQSTGNQSRLMSMRSANGLLMLPPKTEQYVELHKGEVVDVMVIGRLSPFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVVPALRKMQGILDPRPTIIKARLSCDVKLDPRPEYHRCILTWHHQEPLPWAQSTGNQSRLMSMRSANGLLMLPPKTEQYVELHKGEVVDVMVIGRL
CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O)C(C)O)C(C)O)C(C)C
0.288
6.540607
0.104001
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SISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQAMIPQA
CCn1ncc2c(NC3CCOCC3)c(-c3nc(CC(=O)N4CCCC4)c(Cc4ccccc4)o3)cnc21
0.000079
10.10018
1.985778
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QGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTMKMAHAPPGHHSVIGRPSVGLAYAEYVIYRGEQAYPEYLITYQIMKPE
Cc1ccnc2c(NC(=O)c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)cccc12
0.192
6.716699
0.197092
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FLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPNKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQGIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFSKQIRARRKTARMLMVVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCC
CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C
0.0011
8.958608
1.382283
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FLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPNKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQGIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFSKQIRARRKTARMLMVVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCC
CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C
0.0011
8.958608
1.382283
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O=c1[nH]cnc2c1ncn2CC[NH+](CCP(=O)(O)O)CC(O)CO
37
4.431798
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SDYVIDDKVAILQKRDHEGFGFVLRGIEEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKPDYVIDDKVAILQKRDHEGFGFVLRGAEEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKSDYVIDDKVAILQKRDHEGFGFVLREEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKSDYVIDDKVAILQKRDHEGFGFVLRGAEEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKPSDYVIDDKVAILQKRDHEGFGFVLPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKSDYVIDDKVAILQKRDHEGFGFVLRGAEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRDYVIDDKVAILQKRDHEGFGFVLREFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKDYVIDDKVAILQKRDHEGFGFVLREFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVT
O=C(O)c1ccc([N+](=O)[O-])c2c1NC(C(=O)O)C1CCCC21
17.200001
4.764472
-0.834957
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SDYVIDDKVAILQKRDHEGFGFVLRGIEEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKPDYVIDDKVAILQKRDHEGFGFVLRGAEEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKSDYVIDDKVAILQKRDHEGFGFVLREEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKSDYVIDDKVAILQKRDHEGFGFVLRGAEEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKPSDYVIDDKVAILQKRDHEGFGFVLPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKSDYVIDDKVAILQKRDHEGFGFVLRGAEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRDYVIDDKVAILQKRDHEGFGFVLREFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKDYVIDDKVAILQKRDHEGFGFVLREFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVT
O=C(O)c1ccc([N+](=O)[O-])c2c1NC(C(=O)O)C1CCCC21
17.200001
4.764472
-0.834957
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9.3
5.031517
-0.693783
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LDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHPKSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLK
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
32.200001
4.492144
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30837, 30838, 31233, 31234, 31236, 31238, 31239, 31241, 31242, 31245, 31247, 31249, 31250, 31252, 31254, 31256, 31257, 31260, 31262, 31264, 31265, 31266, 31267, 31269, 31272, 31274, 31276, 31278, 31279, 31282, 31284, 31286, 31288, 31289, 31292, 31294, 31296, 31298, 31299, 31302, 31304, 31306, 31308, 31309, 31311, 31312, 31313, 31314, 31315, 31318, 31321, 31323, 31324, 31326, 31328, 31331, 31333, 31335, 31336, 31337, 31338, 31340, 31745, 31746, 31748, 31750, 31751, 31753, 31754, 31757, 31759, 31761, 31762, 31768, 31769, 31772, 31774, 31776, 31777, 31778, 31779, 31781, 31784, 31786, 31788, 31790, 31791, 31794, 31796, 31798, 31800, 31801, 31804, 31806, 31808, 31810, 31811, 31814, 31816, 31818, 31820, 31821, 31823, 31824, 31825, 31826, 31827, 31830, 31833, 32257, 32258, 32260, 32262, 32263, 32265, 32266, 32269, 32271, 32273, 32274, 32280, 32281, 32284, 32286, 32288, 32289, 32290, 32291, 32293, 32296, 32298, 32300, 32302, 32303, 32306, 32308, 32310, 32312, 32313, 32316, 32318, 32320, 32322, 32323, 32326, 32328, 32330, 32332, 32333, 32335, 32336, 32337, 32338, 32339, 32342, 32345, 32347, 32769, 32770, 32772, 32774, 32775, 32777, 32778, 32781, 32783, 32785, 32786, 32788, 32790, 32792, 32793, 32796, 32798, 32800, 32801, 32802, 32803, 32805, 32808, 32810, 32812, 32814, 32815, 32818, 32820, 32822, 32824, 32825, 32828, 32830, 32832, 32834, 32835, 32838, 32840, 32842, 32844, 32845, 32847, 32848, 32849, 32850, 32851, 32854, 32857, 32859, 32860, 32862, 32864, 32867, 32869, 32871, 32872, 32873, 32874, 32876, 32879, 32881, 32883, 32884, 32885, 32886, 33281, 33282, 33284, 33286, 33287, 33289, 33290, 33293, 33295, 33297, 33298, 33300, 33302, 33304, 33305, 33308, 33310, 33312, 33313, 33314, 33315, 33317, 33320, 33322, 33324, 33326, 33327, 33330, 33332, 33334, 33336, 33337, 33340, 33342, 33344, 33346, 33347, 33350, 33352, 33354, 33356, 33357, 33359, 33360, 33361, 33362, 33363, 33366, 33369, 33371, 33372, 33374, 33376, 33379, 33793, 33794, 33796, 33798, 33799, 33801, 33802, 33805, 33807, 33809, 33816, 33817, 33820, 33822, 33824, 33825, 33826, 33827, 33829, 33832, 33834, 33836, 33838, 33839, 33842, 33844, 33846, 33848, 33849, 33852, 33854, 33856, 33858, 33859, 33862, 33864, 33868, 33869, 33871, 33873, 33874, 33875, 34305, 34306, 34308, 34317, 34328, 34329, 34332, 34334, 34336, 34337, 34338, 34339, 34341, 34344, 34346, 34348, 34350, 34351, 34354, 34356, 34358, 34360, 34361, 34374, 34820, 34846, 34848, 34849, 34850, 34851, 34863, 34866, 34870, 35329, 35330, 35332, 35334, 35335, 35337, 35338, 35341, 35343, 35345, 35352, 35353, 35356, 35358, 35360, 35361, 35362, 35363, 35365, 35368, 35370, 35372, 35374, 35375, 35378, 35380, 35382, 35384, 35398, 35414, 35419, 35841, 35842, 35844, 35846, 35847, 35849, 35850, 35853, 35855, 35857, 35858, 35860, 35862, 35864, 35865, 35868, 35870, 35872, 35873, 35874, 35875, 35877, 35880, 35882, 35886, 35887, 35890, 35892, 35894, 35926, 35929, 35931, 35939, 36353, 36354, 36356, 36358, 36359, 36361, 36362, 36365, 36367, 36369, 36376, 36377, 36380, 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78930, 78931, 79402, 79404, 79406, 79407, 79416, 79417, 79420, 79422, 79424, 79426, 79427, 79430, 79432, 79434, 79436, 79437, 79439, 79440, 79441, 79442, 79443, 79914, 79916, 79918, 79919, 79928, 79929, 79932, 79934, 79936, 79938, 79939, 79942, 79944, 79946, 79948, 79949, 79951, 79952, 79953, 79954, 79955, 80446, 80448, 80450, 80451, 80454, 80456, 80458, 80460, 80461, 80463, 80464, 80465, 80466, 80467, 80958, 80960, 80962, 80963, 80966, 80968, 80970, 80972, 80973, 80975, 80976, 80977, 80978, 80979, 81472, 81474, 81475, 81478, 81480, 81482, 81484, 81485, 81487, 81488, 81489, 81490, 81491, 81997, 81999, 82000, 82001, 82002, 82003, 82509, 82511, 82512, 82513, 82514, 82515, 83021, 83023, 83024, 83025, 83026, 83027, 158282, 158284, 158285, 158287, 158288, 158289, 158290, 158291, 158799, 158800, 158801, 158802, 162936, 162939, 162941, 164456, 164457, 164458, 164460, 164465, 164467, 164468, 164469, 164470, 164472, 164475, 166504, 166505 ]
IIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSQKNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGAAQGIVSYGRSDAKPPAVFTRISHYQPWINQILQAN
CN(C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1
0.0023
8.638272
1.212937
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IIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSQKNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGAAQGIVSYGRSDAKPPAVFTRISHYQPWINQILQAN
CN(C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1
0.0023
8.638272
1.212937
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[NH3+]CCCc1ccccc1
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[NH3+]CCCc1ccccc1
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OC1COCC(O)C1O
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OC1COCC(O)C1O
600
3.221849
-1.650469
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NDTSEVMLLDTGWEFSQSGTEKWMPATVPGTVHQDLISHELLPNPFYGMNEKKIQWVENEDWEYRTSFIVSEEQLNRDGIQLIFEGLDTYADVYLNGSLLLKADNMFVGYTLPVKSVLRKGENHLYIYFHSPIRQTLPQYASNGFNYPADNDHHEKHLSVFSRKAPYSYGWDWGIRMVTSGVWRPVTLRFYDIATISDYYVRQLSLTDENARLSNELIVNQIVPQKIPAEVRVNVSLNGTTVTEVKQQVTLQPGINHITLPAEVTNPVRWMPNGWGTPTLYDFSAQIACGDRIVAEQSHRIGLRTIRVVNEKDKDGESFYFEVNGIPMFAKGANYIPQDALLPNVTTERYQTLFRDMKEANMNMVRIWGGGTYENNLFYDLADENGILVWQDFMFACTPYPSDPTFLKRVEAEAVYNIRRLRNHASLAMWCGNNEILEALKYWGFEKKFTPEVYQGLMHGYDKLFRELLPSTVKEFDSDRFYVHSSPYLANWGRPESWGTGDSHNWGVWYGKKPFESLDTDLPRFMSEFGFQSFPEMKTIAAFAAPEDYQIESEVMNAHQKSSIGNSLIRTYMERDYIIPESFEDFVYVGLVLQGQGMRHGLEAHRRNRPYCMGTLYWQLNDSWPVVSWSSIDYYGNWKALHYQAKRAFAPVLINPIQQNDSLSVYLISDRLDTMEQMTLEMKVVDFDGKTLGKKIQVHSLEVPANTSKCVYRAKLDGWLTPEDCRRSFLKLILKDKSGHQVAESVHFFRKTKDLQLPPTSVSYQMKQTDGKCELTLFSSMLAKDIFIETPLQGARYSDNFFDLLPGERKKVIITSPRIKKGEELPVNIKHIRETYK
OCC1C(O)C(O)C(O)c2nc(CNc3ccccc3)cn21
0.072
7.142667
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NDTSEVMLLDTGWEFSQSGTEKWMPATVPGTVHQDLISHELLPNPFYGMNEKKIQWVENEDWEYRTSFIVSEEQLNRDGIQLIFEGLDTYADVYLNGSLLLKADNMFVGYTLPVKSVLRKGENHLYIYFHSPIRQTLPQYASNGFNYPADNDHHEKHLSVFSRKAPYSYGWDWGIRMVTSGVWRPVTLRFYDIATISDYYVRQLSLTDENARLSNELIVNQIVPQKIPAEVRVNVSLNGTTVTEVKQQVTLQPGINHITLPAEVTNPVRWMPNGWGTPTLYDFSAQIACGDRIVAEQSHRIGLRTIRVVNEKDKDGESFYFEVNGIPMFAKGANYIPQDALLPNVTTERYQTLFRDMKEANMNMVRIWGGGTYENNLFYDLADENGILVWQDFMFACTPYPSDPTFLKRVEAEAVYNIRRLRNHASLAMWCGNNEILEALKYWGFEKKFTPEVYQGLMHGYDKLFRELLPSTVKEFDSDRFYVHSSPYLANWGRPESWGTGDSHNWGVWYGKKPFESLDTDLPRFMSEFGFQSFPEMKTIAAFAAPEDYQIESEVMNAHQKSSIGNSLIRTYMERDYIIPESFEDFVYVGLVLQGQGMRHGLEAHRRNRPYCMGTLYWQLNDSWPVVSWSSIDYYGNWKALHYQAKRAFAPVLINPIQQNDSLSVYLISDRLDTMEQMTLEMKVVDFDGKTLGKKIQVHSLEVPANTSKCVYRAKLDGWLTPEDCRRSFLKLILKDKSGHQVAESVHFFRKTKDLQLPPTSVSYQMKQTDGKCELTLFSSMLAKDIFIETPLQGARYSDNFFDLLPGERKKVIITSPRIKKGEELPVNIKHIRETYK
OCC1C(O)C(O)C(O)c2nc(CNc3ccccc3)cn21
0.072
7.142667
0.422282
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Cc1ncc(COP(=O)(O)O)c(/C=N/C(CO)C(=O)O)c1O
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-1.789632
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Cc1ncc(COP(=O)(O)O)c(/C=N/C(CO)C(=O)O)c1O
1,100
2.958607
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
OCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12
0.6
6.221849
-0.064511
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AFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(C[NH+](C)C)cc1
0.051
7.29243
0.501454
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AFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(C[NH+](C)C)cc1
0.051
7.29243
0.501454
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NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1
0.0026
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NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1
0.0026
8.585027
1.184789
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N=C(N)NCCCC1NC(=O)C2CCCN2C(=O)C(NC=O)CNC(=O)/C=C/C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C1O
0.0002
9.69897
1.773678
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MDTEKLMKAGEIAKKVREKAIKLARPGMLLLELAESIEKMIMELGGKPAFPVNLSINEIAAHYTPYKGDTTVLKEGDYLKIDVGVHIDGFIADTAVTVRVGMEEDELMEAAKEALNAAISVARAGVEIKELGKAIENEIRKRGFKPIVNLSGHKIERYKLHAGISIPNIYRPHDNYVLKEGDVFAIEPFATIGAGQVIEVPPTLIYMYVRDVPVRVAQARFLLAKIKREYGTLPFAYRWLQNDMPEGQLKLALKTLEKAGAIYGYPVLKEIRNGIVAQFEHTIIVEKDSVIVTTE
CSCCC([NH3+])C(=O)O
150,000
0.823909
-2.918146
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SNAIAVGSERSADGKGMLLANPHFPWNGAMRFYQMHLTIPGRLDVMGASLPGLPVVNIGFSRHLAWTHTVDTSSHFTLYRLALDPKDPRRYLVDGRSLPLEEKSVAIEVRGADGKLSRVEHKVYQSIYGPLVVWPGKLDWNRSEAYALRDANLENTRVLQQWYSINQASDVADLRRRVEALQGIPWVNTLAADEQGNALYMNQSVVPYLKPELIPACAIPQLVAEGLPALQGQDSRCAWSRDPAAAQAGITPAAQLPVLLRRDFVQNSNDSAWLTNPASPLQGFSPLVSQEKPIGPRARYALSRLQGKQPLEAKTLEEMVTANHVFSADQVLPDLLRLCRDNQGEKSLARACAALAQWDRGANLDSGSGFVYFQRFMQRFAELDGAWKEPFDAQRPLDTPQGIALDRPQVATQVRQALADAAAEVEKSGIPDGARWGDLQVSTRGQERIAIPGGDGHFGVYNAIQSVRKGDHLEVVGGTSYIQLVTFPEEGPKARGLLAFSQSSDPRSPHYRDQTELFSRQQWQTLPFSDRQIDADPQLQRLSIREAAGLAADIRWTAYGVPHIRAKDERGLGYGIGYAYARDNACLLAEEIVTARGERARYFGSEGKSSAELDNLPSDIFYAWLNQPEALQAFWQAQTPAVRQLLEGYAAGFNRFLREADGKTTSCLGQPWLRAIATDDLLRLTRRLLVEGGVGQFADALVAAAPPGAEK
CCBO
2,000
2.69897
-1.92689
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GIHVQHIKRRDIVLKRELGEGAFGKVFLAECYNLSPTKDKMLVAVKALKDPTLAARKDFQREAELLTNLQHEHIVKFYGVCGDGDPLIMVFEYMKHGDLNKFLRAHGPGELGLSQMLHIASQIASGMVYLASQHFVHRDLATRNCLVGANLLVKIGDFGDVYTDYYRHTMLPIRWMPPESIMYRKFTTESDVWSFGVILWEIFTYGKQPWFQLSNTEVIECITQGRVLERPRVCPKEVYDVMLGCWQREPQQRLNIKEIYKILHALGKAT
N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
0.1
7
0.34686
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ETPVLEKNNVTLTGGGENVTKELKDKFTSGDFTVVIKYNQSSEKGLQALFGISNSKPGQQNSYVDVFLRDNGELGMEARDTSSNKNNLVSRPASVWGKYKQEAVTNTVAVVADSVKKTYSLYANGTKVVEKKVDNFLNIKDIKGIDYYMLGGVKRAGKTAFGFNGTLENIKFFNSALDEETVKKMTTNAVTGHLIYTANDTTGSNYFRIPVLYTFSNGRVFSSIDARYGGTHDFLNKINIATSYSDDNGKTWTKPKLTLAFDDFAPVPLEWPREVGGRDLQISGGATYIDSVIVEKKNKQVLMFADVMPAGVSFREATRKDSGYKQIDGNYYLKLRKQGDTDYNYTIRENGTVYDDRTNRPTEFSVDKNFGIKQNGNYLTVEQYSVSFENNKKTEYRNGTKVHMNIFYKDALFKVVPTNYIAYISSNDHGESWSAPTLLPPIMGLNRNAPYLGPGRGIIESSTGRILIPSYTGKESAFIYSDDNGASWKVKVVPLPSSWSAEAQFVELSPGVIQAYMRTNNGKIAYLTSKDAGTTWSAPEYLKFVSNPSYGTQLSIINYSQLIDGKKAVILSTPNSTNGRKHGQIWIGLINDDNTIDWRYHHDVDYSNYGYSYSTLTELPNHEIGLMFEKFDSWSRNELHMKNVVPYITFKIEDLKKNL
CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CO
1,600
2.79588
-1.875658
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QSLRSSLLGLRQLLRELPGDEAPLDALAETVLALLAQYGSLRIAGLYRVRYDRTPEPQPLATLGEMPALDADDLLVRTCLERGELVSVRQAAVCVPLVDTDGRILALLAVEQMPFFVFNERTFSLLAILAGHIADLLQSDRRALQLADIDAQRFSQYLKRSLLDARDHGLPACLYAFELTDARYGEEVQRLLEGSQRGLDVQLRLRNDEGRRVLLVLLPLTSAEGSQGYLQRLRILFAERFGQARELESLGVRIRQYELDAGNDRQALGHFLFNECGLNDQQVAI
Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC3C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C4O)c(=O)[nH]1
0.4
6.39794
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QSLRSSLLGLRQLLRELPGDEAPLDALAETVLALLAQYGSLRIAGLYRVRYDRTPEPQPLATLGEMPALDADDLLVRTCLERGELVSVRQAAVCVPLVDTDGRILALLAVEQMPFFVFNERTFSLLAILAGHIADLLQSDRRALQLADIDAQRFSQYLKRSLLDARDHGLPACLYAFELTDARYGEEVQRLLEGSQRGLDVQLRLRNDEGRRVLLVLLPLTSAEGSQGYLQRLRILFAERFGQARELESLGVRIRQYELDAGNDRQALGHFLFNECGLNDQQVAI
Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC3C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C4O)c(=O)[nH]1
0.4
6.39794
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RDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLEELEHHHHHHRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQ
Cc1nc(N)c2ccc(-c3cccc(S(=O)(=O)NC(=O)C([NH3+])C(C)O)c3)cc2n1
0.0172
7.764472
0.751
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RDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLEELEHHHHHHRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQ
Cc1nc(N)c2ccc(-c3cccc(S(=O)(=O)NC(=O)C([NH3+])C(C)O)c3)cc2n1
0.0172
7.764472
0.751
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LQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERESQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERELQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERLQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERESQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAER
CC(C)(C)c1ccc(C(=O)/N=N\Cc2cc(Br)c(O)c(Br)c2O)cc1
1.52
5.818156
-0.277924
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TSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNWMTATLLVQNANPDCKTILKALGPGATLEEMMTACQGVGGPGHKA
CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC=O)C(C)O
2
5.69897
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DLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPARPDQASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNLREFLRARRPPGSSEGPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVS
CCC(=O)Nc1cc(Cl)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
0.0085
8.070581
0.912826
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COC(=O)C(Cc1ccccc1)NC(=O)c1cc(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
0.145
6.838632
0.261553
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SEKLTFKTDLEKLEREKAAQIGVAIVDPQGEIVAGHRMAQRFAMCSTFKFPLAALVFERIDSGTERGDRKLSYGPDMIVEWSPATERFLASGHMTVLEAAQAAVQLSDNGATNLLLREIGGPAAMTQYFRKIGDSVSRLDRKEPEMSDNTPGDLRDTTTPIAMARTVAKVLYGGALTSTSTHTIERWLIGNQTGDATLRAGFPKDWVVGEKTGTCANGGRNDIGFFKAQERDYAVAVYTTAPKLSAVERDELVASVGQVITQLILST
[NH3+]Cc1ccc2sc(B(O)O)cc2c1
15
4.823909
-0.803536
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FHSFSFYELKNVTNNFDERPGNKMGEGGFGVVYKGYVNNTTVAVKKLADITTEELKQQFDQEIKVMAKCQHENLVELLGFSDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARARIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
CC(C)Oc1cc2c(-c3ccc(C#N)cc3)cccc2cc1C(N)=O
0.0719
7.143271
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114197, 114199, 114201, 114202 ]
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
CCC1NC(=O)C(CCCNC(=N)NC)NC(=O)C(C)(NC(=O)C(C)C)CCNC(=O)C(c2ccccc2)NC1=O
0.0009
9.045757
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QSVTQPDARVTVSEGASLQLRCKYSYSATPYLFWYVQYPRQGPQLLLKYYSGDPVVQGVNGFEAEFSKSNSSFHLRKASVHRSDSAVYFCAVSHQGRYLTFGSGTKVIVLPYEAAVTQSPRNKVAVTGEKVTLSCNQTNNHNNMYWYRQDTGHELRLIYYSYGAGSTEKGDIPDGYKASRPSQENFSLTLESATPSQTSVYFCASGGGGTLYFGAGTRLSVLSSGPHSMRYFETAVSRRGLGEPRYISVGYVDDKEFVRFDSDAENPRYEPQVPWMEQEGPEYWERITQVAKGQEQWFRVNLRTLLGYYNQSAGGTHTLQRMYGCDVGSDGRLLRGYEQFAYDGCDYIALNEDLRTWTAADMAAQITRRKWEQAGAAEYYRAYLEGECVEWLHRYLKNG
CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)O
0.029
7.537602
0.631065
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