Datasets:
jglaser
/
protein_ligand_contacts

Dataset card Viewer Files Community
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
VRLTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDVRLTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHID
CC(C)CC(Cl)C(=O)O
9.2
5.036212
-0.691301
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GNFNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKEEVTVGNFNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKEEVTV
Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC3C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C4O)c(=O)[nH]1
3.7
5.431798
-0.482173
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Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC3C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C4O)c(=O)[nH]1
3.7
5.431798
-0.482173
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LSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRVINIDFTDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNTLQLHDLTTGALLKIFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVVKIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP
O=C(C1CCC2C(Cl)=NC(OCc3ccc(F)cc3)C(=O)N12)N1CCCC1
0.04
7.39794
0.557232
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COc1ccc2cccc(CCNC(C)=O)c2c1
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GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKE
CCC(=O)N1CC(NC(=O)Cn2c(C3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1
20
4.69897
-0.869585
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IDDYSTWDIVKATQYGIYERCRELVEAGYDVRQPDKENVTLLHWAAINNRIDLVKYYISKGAIVDQLGGDLNSTPLHWATRQGHLSMVVQLMKYGADPSLIDGEGCSCIHLAAQFGHTSIVAYLIAKGQDVDMMDQNGMTPLMWAAYRTHSVDPTRLLLTFNVSVNLGDKYHKNTALHWAVLAGNTTVISLLLEAGANVDAQNIKGESALDLAKQRKNVWMINHLQEAR
CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C[NH3+])C(C)C)C(C)C)C(=O)NC(C(=O)O)C(C)C
11.2
4.950782
-0.736464
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25687, 25689, 25691, 25693, 25695, 25697, 25699, 26176, 26177, 26180, 26182, 26184, 26185, 26188, 26190, 26192, 26193, 26196, 26201, 26203, 26205, 26207, 26209, 26211, 26692, 26696, 26702, 26713, 26715, 26717, 26719, 26723, 27190, 27191, 27194, 27196, 27198, 27200, 27201, 27204, 27206, 27208, 27209, 27212, 27214, 27216, 27217, 27220, 27225, 27227, 27229, 27231, 27233, 27235, 27671, 27672, 27708, 27712, 27713, 27716, 27718, 27720, 27721, 27726, 27737, 27739, 27741, 27743, 27745, 27747, 29238, 29239, 29242, 29244, 29246, 29248, 29249, 29252, 29254, 29256, 29257, 29262, 29273, 29275, 29277, 29279, 29281, 29283, 32280, 32790, 32791, 32792, 32802, 33302, 33303, 33304, 33314, 33321, 33806, 33807, 33810, 33812, 33814, 33815, 33816, 33817, 33819, 33822, 33824, 33826, 33827, 33828, 33830, 33833, 33835, 33836, 33839, 34308, 34309, 34312, 34314, 34316, 34318, 34319, 34322, 34324, 34326, 34327, 34328, 34329, 34331, 34334, 34336, 34338, 34339, 34340, 34342, 34345, 34347, 34348, 34351, 34817, 34818, 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36357, 36360, 36362, 36364, 36366, 36367, 36370, 36372, 36374, 36375, 36376, 36377, 36379, 36382, 36384, 36386, 36387, 36388, 36390, 36393, 36395, 36396, 36399, 36401, 36403, 36404, 36406, 36407, 36410, 36412, 36414, 36416, 36417, 36420, 36422, 36447, 36449, 36451, 36453, 36456, 36458, 36459, 36461, 36464, 36466, 36468, 36470, 36472, 36865, 36866, 36868, 36869, 36872, 36874, 36876, 36878, 36879, 36882, 36884, 36886, 36887, 36888, 36889, 36891, 36894, 36896, 36898, 36899, 36900, 36902, 36905, 36907, 36908, 36911, 36913, 36915, 36916, 36918, 36919, 36922, 36959, 36961, 36965, 36968, 36970, 36971, 36973, 36976, 36980, 36984, 37377, 37378, 37380, 37381, 37384, 37386, 37388, 37390, 37391, 37394, 37396, 37398, 37399, 37400, 37401, 37403, 37406, 37408, 37410, 37411, 37412, 37414, 37417, 37419, 37420, 37423, 37425, 37427, 37428, 37430, 37431, 37434, 37436, 37440, 37441, 37444, 37446, 37471, 37473, 37475, 37477, 37480, 37482, 37483, 37485, 37488, 37490, 37492, 37494, 37496, 37889, 37890, 37892, 37893, 37896, 37898, 37900, 37902, 37903, 37906, 37908, 37910, 37911, 37912, 37913, 37915, 37918, 37920, 37922, 37923, 37924, 37926, 37929, 37931, 37932, 37935, 37937, 37939, 37942, 37943, 37946, 37948, 37952, 37953, 37956, 37958, 37960, 37983, 37985, 37987, 38405, 38408, 38410, 38414, 38415, 38418, 38420, 38422, 38423, 38424, 38425, 38427, 38430, 38432, 38434, 38435, 38436, 38438, 38441, 38443, 38444, 38447, 38449, 38451, 38454, 38455, 38458, 38460, 38464, 38465, 38468, 38470, 38472, 38473, 38476, 38478, 38489, 38495, 38497, 38499, 38917, 38920, 38922, 38926, 38927, 38930, 38932, 38934, 38935, 38936, 38937, 38939, 38942, 38944, 38946, 38947, 38948, 38953, 38955, 38956, 38959, 38977, 38980, 38982, 38984, 39007, 39009, 39011, 39425, 39426, 39428, 39429, 39432, 39434, 39436, 39438, 39439, 39442, 39444, 39446, 39447, 39448, 39449, 39451, 39454, 39456, 39458, 39459, 39460, 39462, 39465, 39467, 39468, 39471, 39473, 39475, 39476, 39478, 39479, 39484, 39488, 39489, 39492, 39494, 39496, 39497, 39519, 39521, 39523, 39525, 39528, 39530, 39531, 39540, 39544, 39937, 39938, 39940, 39941, 39944, 39946, 39948, 39950, 39951, 39954, 39956, 39958, 39959, 39960, 39961, 39963, 39966, 39968, 39970, 39971, 39972, 39974, 39977, 39979, 39980, 39983, 39985, 39987, 39988, 39990, 39991, 39994, 39996, 39998, 40000, 40001, 40004, 40006, 40008, 40009, 40012, 40014, 40016, 40017, 40020, 40022, 40025, 40027, 40029, 40031, 40033, 40035, 40037, 40040, 40042, 40043, 40045, 40048, 40052, 40056, 40452, 40453, 40456, 40458, 40460, 40462, 40463, 40466, 40468, 40470, 40471, 40472, 40473, 40475, 40478, 40480, 40482, 40483, 40484, 40486, 40489, 40491, 40492, 40495, 40497, 40499, 40500, 40502, 40503, 40506, 40508, 40510, 40512, 40513, 40516, 40518, 40520, 40521, 40524, 40526, 40528, 40529, 40532, 40537, 40539, 40541, 40543, 40545, 40547, 40962, 40964, 40965, 40968, 40970, 40972, 40974, 40975, 40978, 40980, 40982, 40983, 40984, 40985, 40987, 40990, 40992, 40994, 40995, 40996, 41001, 41003, 41004, 41007, 41009, 41011, 41014, 41020, 41024, 41025, 41028, 41030, 41032, 41033, 41036, 41038, 41044, 41055, 41057, 41059, 41061, 41064, 41066, 41067, 41076, 41078, 41080, 41473, 41474, 41476, 41477, 41480, 41482, 41484, 41486, 41487, 41490, 41492, 41494, 41495, 41496, 41497, 41499, 41502, 41504, 41506, 41507, 41508, 41510, 41513, 41515, 41516, 41519, 41521, 41523, 41524, 41526, 41527, 41530, 41532, 41534, 41536, 41537, 41540, 41542, 41544, 41545, 41548, 41550, 41552, 41553, 41556, 41558, 41559, 41561, 41565, 41567, 41569, 41571, 41573, 41576, 41578, 41579, 41581, 41584, 41586, 41588, 41590, 41592, 41985, 41986, 41988, 41989, 41992, 41994, 41996, 41998, 41999, 42002, 42004, 42006, 42007, 42008, 42009, 42011, 42014, 42016, 42018, 42019, 42020, 42022, 42025, 42027, 42028, 42031, 42033, 42035, 42036, 42038, 42039, 42042, 42044, 42046, 42048, 42049, 42052, 42054, 42056, 42057, 42060, 42062, 42064, 42065, 42068, 42070, 42071, 42073, 42075, 42077, 42079, 42081, 42083, 42085, 42088, 42090, 42091, 42093, 42098, 42100, 42102, 42104, 42501, 42504, 42506, 42508, 42510, 42511, 42514, 42516, 42518, 42519, 42520, 42521, 42523, 42526, 42528, 42530, 42531, 42539, 42540, 42543, 42545, 42547, 42548, 42550, 42551, 42556, 42560, 42561, 42564, 42566, 42568, 42569, 42572, 42574, 42576, 42577, 42580, 42582, 42583, 42585, 42587, 42589, 42591, 42593, 42595, 42616, 43022, 43023, 43026, 43028, 43030, 43031, 43032, 43033, 43035, 43038, 43040, 43042, 43043, 43051, 43052, 43055, 43057, 43059, 43060, 43062, 43063, 43066, 43068, 43070, 43072, 43073, 43076, 43078, 43080, 43081, 43084, 43086, 43088, 43089, 43092, 43094, 43095, 43097, 43099, 43101, 43103, 43105, 43107, 43543, 43590, 43592, 43593, 43598, 43604, 43615, 43617, 43619, 44100, 44102, 44104, 44105, 44110, 44113, 44116, 44121, 44123, 44127, 44129, 44131, 44564, 44566, 44567, 44568, 44569, 44571, 44576, 44588, 44591, 44604, 44608, 44609, 44612, 44614, 44616, 44617, 44620, 44622, 44624, 44625, 44628, 44633, 44635, 44637, 44639, 44641, 44643, 45076, 45078, 45079, 45080, 45081, 45126, 45128, 45151, 45153, 45155, 46612, 46614, 46615, 46616, 46617, 46619, 46624, 46626, 46639, 46657, 46660, 46662, 46664, 46687, 46689, 46691, 49687, 50198, 50199, 51218, 51220, 51222, 51223, 51224, 51713, 51714, 51716, 51717, 51720, 51722, 51726, 51727, 51730, 51732, 51734, 51735, 51736, 51737, 51753, 52225, 52226, 52228, 52229, 52232, 52234, 52236, 52238, 52239, 52242, 52244, 52246, 52247, 52248, 52249, 52251, 52254, 52256, 52258, 52259, 52260, 52262, 52265, 52267, 52268, 52271, 52321, 52325, 52328, 52330, 52331, 52333, 52336, 52338, 52340, 52342, 52344, 52737, 52738, 52740, 52741, 52744, 52746, 52748, 52750, 52751, 52754, 52756, 52758, 52759, 52760, 52761, 52763, 52766, 52768, 52770, 52771, 52772, 52774, 52777, 52779, 52780, 52783, 52837, 52840, 52842, 52843, 52845, 52848, 52850, 52852, 52854, 52856, 53249, 53250, 53252, 53253, 53256, 53258, 53260, 53262, 53263, 53266, 53268, 53270, 53271, 53272, 53273, 53275, 53278, 53280, 53282, 53283, 53284, 53286, 53289, 53291, 53292, 53295, 53297, 53299, 53345, 53349, 53352, 53354, 53355, 53357, 53360, 53362, 53364, 53366, 53368, 53761, 53762, 53764, 53765, 53768, 53770, 53772, 53774, 53775, 53778, 53780, 53782, 53783, 53784, 53785, 53787, 53790, 53794, 53796, 53801, 53861, 53864, 53866, 53867, 53869, 53872, 53874, 53876, 53878, 53880, 54273, 54274, 54276, 54277, 54280, 54282, 54284, 54286, 54287, 54290, 54292, 54294, 54295, 54296, 54297, 54299, 54302, 54313, 54373, 54376, 54378, 54379, 54381, 54384, 54386, 54388, 54390, 54392, 54785, 54786, 54788, 54789, 54792, 54794, 54798, 54799, 54802, 54804, 54806, 54807, 54808, 54809, 54885, 54890, 54900, 54904, 55304, 55310, 55311, 55314, 55316, 55318, 55319, 55320, 55321, 55416, 55830, 55831, 55928, 56321, 56322, 56324, 56325, 56328, 56330, 56334, 56335, 56338, 56340, 56342, 56343, 56344, 56345, 56421, 56424, 56426, 56427, 56429, 56432, 56436, 56438, 56440, 56833, 56834, 56836, 56837, 56840, 56842, 56844, 56846, 56847, 56850, 56852, 56854, 56855, 56856, 56857, 56859, 56862, 56864, 56866, 56867, 56868, 56873, 56875, 56876, 56879, 56927, 56929, 56931, 56933, 56936, 56938, 56939, 56941, 56944, 56946, 56948, 56950, 56952, 57346, 57348, 57349, 57352, 57354, 57358, 57359, 57362, 57364, 57366, 57367, 57368, 57369, 57445, 57450, 57451, 57460, 57462, 57464, 57861, 57864, 57878, 57879, 57957, 57962, 57963, 57972, 57974, 57976, 58369, 58370, 58372, 58373, 58376, 58378, 58380, 58382, 58383, 58386, 58388, 58390, 58391, 58392, 58393, 58395, 58398, 58400, 58402, 58403, 58409, 58415, 58469, 58472, 58474, 58475, 58477, 58480, 58482, 58484, 58486, 58488, 58881, 58882, 58884, 58885, 58888, 58890, 58892, 58894, 58895, 58898, 58900, 58902, 58903, 58904, 58905, 58907, 58910, 58912, 58914, 58915, 58916, 58918, 58921, 58923, 58924, 58927, 58929, 58931, 58932, 58934, 58935, 58944, 58945, 58948, 58950, 58952, 58956, 58975, 58977, 58979, 58981, 58984, 58986, 58987, 58989, 58992, 58994, 58996, 58998, 59000, 59397, 59400, 59406, 59412, 59414, 59415, 59493, 59498, 59499, 59501, 59508, 59510, 59512, 59906, 59908, 59909, 59912, 59914, 59916, 59918, 59919, 59922, 59924, 59926, 59927, 59928, 59929, 59931, 59934, 59936, 59947, 59948, 59951, 59955, 59958, 59968, 59969, 59972, 59974, 59976, 59977, 59980, 59982, 59984, 59985, 59988, 59991, 59999, 60001, 60003, 60005, 60008, 60010, 60011, 60020, 60022, 60024, 61460, 61462, 61463, 61464, 61535, 61537, 61539, 69121, 69122, 69124, 69125, 69128, 69142, 69221, 69226, 69227, 69229, 69232, 69236, 69238, 69240, 69633, 69634, 69636, 69752, 70145, 70146, 70148, 70149, 70152, 70154, 70156, 70158, 70159, 70162, 70164, 70166, 70167, 70245, 70248, 70250, 70251, 70253, 70256, 70258, 70260, 70262, 70264, 71169, 71170, 71176, 71269, 71274, 71275, 71277, 71280, 71282, 71284, 71286, 71288, 71800, 72312, 73323, 73332, 73334, 73336, 73729, 73730, 73732, 73733, 73736, 73738, 73740, 73742, 73743, 73746, 73748, 73750, 73751, 73829, 73832, 73834, 73835, 73837, 73840, 73842, 73844, 73846, 73848, 74347, 74356, 74358, 74360, 74868, 74870, 74872, 75265, 75266, 75268, 75269, 75272, 75274, 75278, 75365, 75368, 75370, 75371, 75373, 75376, 75378, 75380, 75382, 75384, 75777, 75778, 75780, 75781, 75784, 75786, 75788, 75790, 75791, 75794, 75796, 75798, 75799, 75800, 75801, 75803, 75806, 75808, 75810, 75811, 75812, 75817, 75819, 75820, 75823, 75825, 75827, 75828, 75871, 75873, 75875, 75877, 75880, 75882, 75883, 75885, 75888, 75890, 75892, 75894, 75896, 76296, 76389, 76394, 76395, 76397, 76400, 76402, 76404, 76406, 76408, 76906, 76907, 76909, 76912, 76914, 76916, 76918, 76920, 77432, 78968, 88176, 88180, 88182, 88184, 91749, 91754, 91755, 91757, 91760, 91762, 91764, 91766, 91768, 93300, 93302, 93304, 93802, 93803, 93805, 93808, 93810, 93812, 93814, 93816, 94326, 94836, 94838, 94840 ]
VRRLMFSYISDEQWTPFLYDFYHY
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(=O)O
30
4.522879
-0.962676
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SATGTGLVYVDAFTRFHSHPECPARVSTVMEMLETEGLLGRCVQVEARAVTEDELLLVHTKEYVELMKSTQNMTEEELKTLAEKYDSVYLHPGFFSSACLSVGSVLQLVDKVMTSQLRNGFSINRPPGHHAQADKMNGFCMFNNLAIAARYAQKRHRVQRVLIVDWDVHHGQGIQYIFEEDPSVLYFSVHRYEDGSFWPHLKESDSSSVGSGAGQGYNINLPWNKVGMESGDYITAFQQLLLPVAYEFQPQLVLVAAGFDAVIGDPKGGMQVSPECFSILTHMLKGVAQGRLVLALEGGYNLQSTAEGVCASMRSLLGDPCPHLPSSGAPCESALKSISKTISDLYPFWKSLQT
CC(/C=C/C(=O)NO)=C\C(C)C(=O)c1ccc(N(C)C)cc1
0.0048
8.318759
1.044026
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SLHMIDYKEIEVEEVVGRGAFVVCKAKWRAKDVAIKQIESESERKAFIVELRQLSRVNHPNIVKLYLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDFGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG
CCC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CC[NH+](C)CC3)cc2)ncc1Cl
0.0033
8.481486
1.130052
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PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHPMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFAPMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHH
CCOC(=O)c1cc2ccc(O)cc2oc1=O
7.4
5.130768
-0.641314
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KLDIKKTFSNRSDRVKGIDFHPTEPWVLTTLYSGRVEIWNYETQVEVRSIQVTETPVRAGKFIARKNWIIVGSDDFRIRVFNYNTGEKVVDFEAHPDYIRSIAVHPTKPYVLSGSDDLTVKLWNWENNWALEQTFEGHEHFVMCVAFNPKDPSTFASGCLDRTVKVWSLGQSTPNFTLTTGQERGVNYVDYYPLPDKPYMITASDDLTIKIWDYQTKSCVATLEGHMSNVSFAVFHPTLPIIISGSEDGTLKIWNSSTYKVEKTLNVGLERSWCIATHPTGRKNYIASGFDNGFTVLSLG
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)O
22.5
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ALSRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDSLSEEEKELLNRIQVDSSNPLSEKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINSLV
Cc1cc(S(=O)(=O)N(Cc2ccc(C[NH3+])cc2)C(C)C(=O)NO)ccc1F
5.6
5.251812
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MTWNFHQYYTNRNDGLMGKLVLTDEEKNNLKALRKIIRLRTRDVFEEAKGIAKAVKKSALTFEIIQEKVSTTQIKHLSDSEQREVAKLIYEMDDDARDEFLGLTPRFWTQGSFQYDTLNRPFQPGQEMDIDDGTYMPMPIFESEPKIGHSLLILLVDASLKSLVAENHGWKFEAKQTCGRIKIEAEKTHIDVPMYAIPKDELDSENVNLALREGDRKWINSDPKIVEDWFNDSCIRIGKHLRKVCRFMKAWRDAQWDVGGPSSISLMAATVNILDSVAHDASDLGETMKIIAKHLPSEFARGVESPDSTDEKPLFPPSYKHGPREMDIMSKLERLPEILSSAESADSKSEALKKINMAFGNRVTNSELIVLAK
CN1C2=C(NCC1CNc1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1)NC(=N)NC2O
1.69
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-0.302265
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OCC1OC(NC(=S)/N=N/Cc2ccc(F)cc2)C(O)C(O)C1O
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5.244125
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EWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEEN
COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N1CCOCC1
0.0024
8.619789
1.203166
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DYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYVCDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTWHIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLAPVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIGFSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFNLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGNDKYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSVFEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL
COc1cccc(Cc2nnc(-c3sc4ccccc4c3OC3CC[NH2+]CC3)o2)c1
0.018
7.744728
0.740562
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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
NS(=O)(=O)c1ccc(-c2ccccc2)cc1
0.0008
9.09691
1.455397
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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
NS(=O)(=O)c1ccc(-c2ccccc2)cc1
0.0008
9.09691
1.455397
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EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
CS(=O)(=O)c1cccc(-c2cccc(C(=O)O)c2)c1
150
3.823909
-1.332188
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O=C(O)CC(O)C(=O)O
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O=C(O)CC(O)C(=O)O
8.5
5.070581
-0.673132
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QLLESGPGLVKPSETLSLTCTVSGGSIWGWIRQPPGKGLEWIGSIYSSGSTYYNPSLKSRVTTSVDTSKNQFSLRLSSVTAADTAVYYCVAWFGDLLSLKGVELWGQGTLVTVSSASTKGPSVFPLALGCLVKDYFPEPVTVSWNLTSGVHTFPAVLQSSGLYSLSSVVTCNVDHKPSNTKVELTQPPSASGTPGQRVTISCSGSSSNIGSNYVYWYQQLPGTAPKLLIYRNNQRPSGVPDRFSGSKSGTSASLAISGLRSEDEADYYCAAWDDSLSAWVFGGGTQLDILGQPKAAPSVTLFPPSPKATLVCLISDFYPGAVTVAAGVETTTPSKQSNNKYAASSYLSLTPEQWSYSCQVTHEGSTVEKT
C[NH+]1CCCC1c1cccnc1
0.0074
8.130768
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QLLESGPGLVKPSETLSLTCTVSGGSIWGWIRQPPGKGLEWIGSIYSSGSTYYNPSLKSRVTTSVDTSKNQFSLRLSSVTAADTAVYYCVAWFGDLLSLKGVELWGQGTLVTVSSASTKGPSVFPLALGCLVKDYFPEPVTVSWNLTSGVHTFPAVLQSSGLYSLSSVVTCNVDHKPSNTKVELTQPPSASGTPGQRVTISCSGSSSNIGSNYVYWYQQLPGTAPKLLIYRNNQRPSGVPDRFSGSKSGTSASLAISGLRSEDEADYYCAAWDDSLSAWVFGGGTQLDILGQPKAAPSVTLFPPSPKATLVCLISDFYPGAVTVAAGVETTTPSKQSNNKYAASSYLSLTPEQWSYSCQVTHEGSTVEKT
C[NH+]1CCCC1c1cccnc1
0.0074
8.130768
0.944644
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ERRRRNKMTAYITELSDMVPTCPDKLTILRMAVSHMKSLLTDQELKHLILEAADGFLFIVSCETGRVVYVSDSVTPVLNQPQSEWFGSTLYDQVHPDDVDKLREQLSTSRRSFICRMRCGTPHFVVVHCTGYIKAWFCLVAIGRLQTEFISRHNIEGIFTFVDHRCVATVGYQPQELLGKNIVEFCHPEDQQLLRDSFQQVVKLKGQVLSVMFRFRSKTREWLWMRTSSFTFQNPYSDEIEYIICTNTNVSKETEVFYELAHELPLPHSVSSHLDKASIMRLAISFLRTHKLLSSVCDNLYLKALEGFIAVVTQDGDMIFLSENISKFMGLTQVELTGHSIFDFTHPCDHEEIRENLTLSTERDFFMRMKCTVTNRGRTVNLKSATWKVLHCTGQVRVLSCLIIMCEPIQHPSHMDIPLDSKTFLSRHSMDMKFTYCDDRILELIGYHPEELLGRSAYEFYHALDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVALETQGTVIYNPRNLQPQCIMCVNYVLSEIEKNDVVFSMDQTE
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)(F)C2
0.167
6.777284
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SPQLEELITKVSKAHQETFPSLCQLGKYTTNSSADHRVQLDLGLWDKFSELATKCIIKIVEFAKRLPGFTGLSIADQITLLKAACLDILMLRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFAGQLLPLEMDDTETGLLSAICLICGDRMDLEEPEKVDKLQEPLLEALRLYARRRRPSQPYMFPRMLMKITDLRGISTKGAERAITLKMEIPGPMPPLIREMLE
CC1(C)CCC(C)(C)c2cc(C(O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
0.064
7.19382
0.449324
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SPQLEELITKVSKAHQETFPSLCQLGKYTTNSSADHRVQLDLGLWDKFSELATKCIIKIVEFAKRLPGFTGLSIADQITLLKAACLDILMLRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFAGQLLPLEMDDTETGLLSAICLICGDRMDLEEPEKVDKLQEPLLEALRLYARRRRPSQPYMFPRMLMKITDLRGISTKGAERAITLKMEIPGPMPPLIREMLE
CC1(C)CCC(C)(C)c2cc(C(O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
0.064
7.19382
0.449324
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Cn1cnc2c1c(=O)n(CCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
2.8
5.552842
-0.418183
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Cn1cnc2c1c(=O)n(CCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
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MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPIMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
O=C(NO)C(Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1
0.02
7.69897
0.716373
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138758 ]
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPIMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
O=C(NO)C(Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1
0.02
7.69897
0.716373
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CC(C)C1C[NH2+]C(C(=O)O)C1CC(=O)O
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0.899703
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CC(C)C1C[NH2+]C(C(=O)O)C1CC(=O)O
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CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1
0.12
6.920819
0.305001
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MPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEQGPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAGPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAED
CC(C)c1ccc(C(=O)Nc2cc(C[NH+]3CC[NH+](C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
0.0079
8.102373
0.929633
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MPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEQGPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAGPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAED
CC(C)c1ccc(C(=O)Nc2cc(C[NH+]3CC[NH+](C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
0.0079
8.102373
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Nc1nc(=O)c2c([nH]1)N=CC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2C=O
0.2
6.69897
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O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O
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EDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
CN(CCO)c1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
6.1
5.21467
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GSHSLPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGNILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFQVQLVESGGGLVRPGGSLRLSCVDSERTSYPMGWFRRAPGKEREFVASITWSGIDPTYADSVADRFTTSRDVANNTLYLQMNSLKHEDTAVYYCAARAPVDYDYWGQGTQVTVSSAAA
COC12C=CC34CC1(C)C(c1ccccc1)[NH2+]C2C31CC[NH+](C)C4Cc2ccc(O)cc21
0.000016
10.79588
2.353562
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GSHSLPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGNILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFQVQLVESGGGLVRPGGSLRLSCVDSERTSYPMGWFRRAPGKEREFVASITWSGIDPTYADSVADRFTTSRDVANNTLYLQMNSLKHEDTAVYYCAARAPVDYDYWGQGTQVTVSSAAA
COC12C=CC34CC1(C)C(c1ccccc1)[NH2+]C2C31CC[NH+](C)C4Cc2ccc(O)cc21
0.000016
10.79588
2.353562
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EFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWRVERKQLKNIITVVIKCSLEIHGLFETQEWEEGLDIRVKIGLAAGHISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLATLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFGEKVPDELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVIGQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSGPLYQYWGRTEK
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
0.43
6.366531
0.011976
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EFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWRVERKQLKNIITVVIKCSLEIHGLFETQEWEEGLDIRVKIGLAAGHISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLATLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFGEKVPDELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVIGQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSGPLYQYWGRTEK
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
0.43
6.366531
0.011976
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CC[NH+](CC)C1CC[NH+](Cc2cc(C#CCNC(=O)OC(C)(C)C)cc(I)c2O)CC1
15.5
4.809668
-0.811064
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SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRK
CC[NH+](CC)C1CC[NH+](Cc2cc(C#CCNC(=O)OC(C)(C)C)cc(I)c2O)CC1
15.5
4.809668
-0.811064
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OCC1OC(OCC#Cc2cccnc2)C(O)C(O)C1O
0.0943
7.025488
0.360335
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OCC1OC(OCC#Cc2cccnc2)C(O)C(O)C1O
0.0943
7.025488
0.360335
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CC(C)C1=CC(=O)C(=O)C(O)C=C1
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EPFLIGVSGGTASGKSSVCAKIVQLLGQNQKQVVILSQDSFYRVLTSEQKAKALKGQFNFDHPDAFDNELILKTLKEITEGKTVQIPVYDFVSHSRKEETVTVYPADVVLFEGILAFYSQEVRDLFQMKLFVDTDADTRLSRRVLRDISERGRDLEQILSQYITFVKPAFEEFCLPTKKYADVIIPRGADNLVAINLIVQHIQDILN
[N-]=[N+]=NC1C(O)C(COP(=O)(O)O)OC1n1ccc(=O)[nH]c1=O
0.0134
7.872895
0.808319
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AYQYVNVVTINKVAVIEFNYGRKLNALSKVFIDDLMQALSDLNRPEIRCIILRAPSGSKVFSAGHDIHELPSGGRDPLSYDDPLRQITRMIQKFPKPIISMVEGSVWGGAFEMIMSSDLIIAASTSTFSMTPVNLGVPYNLVGIHNLTRDAGFHIVKELIFTASPITAQRALAVGILNHVVEVEELEDFTLQMAHHISEKAPLAIAVIKEELRVLGEAHTMNSDEFERIQGMRRAVYDSEDYQEGMNAFLEKRKPNFVGHAYQYVNVVTINKVAVIEFNYGRKLNALSKVFIDDLMQALSDLNRPEIRCIILRAPSGSKVFSAGHDIHELPSGGRDPLSYDDPLRQITRMIQKFPKPIISMVEGSVWGGAFEMIMSSDLIIAASTSTFSMTPVNLGVPYNLVGIHNLTRDAGFHIVKELIFTASPITAQRALAVGILNHVVEVEELEDFTLQMAHHISEKAPLAIAVIKEELRVLGEAHTMNSDEFERIQGMRRAVYDSEDYQEGMNAFLEKRKPNFVGH
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCO
20.6
4.686133
-0.876371
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ERPTFYRQELNKTIWEVPERYQNLSPVSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKSQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLARATRWYRAPEIMLHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
Cc1ccc(C(=O)Nc2ccon2)cc1-c1cnc2c(c1)[nH]c(=O)n2C(C)(C)C
0.00042
9.376751
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GHMPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYL
CC(C)c1cc(C(=O)n2cc3ccccc3c2)c(O)cc1CC#N
0.97
6.013228
-0.174799
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VQFKLVLVGDGGTGKTTFVKRHLTGEFEKKYVATLGVEVHPLVFHTNRGPIKFNVWDTAGQEKFGGLRDGYYIQAQCAIIMFDVTSRVTYKNVPNWHRDLVRVCENIPIVLCGNKVDIKDRKVKAKSIVFHRKKNLQYYDISAKSNYNFEKPFLWLARKLIGDPNLEFVAMPALAPPEVDPALAAQYEHDLEVAQTTALPDEDDDLIHFEPVVTMEEDEEVLYKVRAKLFRFDADAKEWKERGTGDCKFLKNKKTNKVRILMRRDKTLKICANHIIAPEYTLKPNVGSDRSWVYACTADIAEGEAEAFTFAIRFGSKENADKFKEEFEKAQEINKKGSMEGILDFSNDLDIALLDQVVSTFYQGSGVQQKQAQEILTKFQDNPDAWQKADQILQFSTNPQSKFIALSILDKLITRKWKLLPNDHRIGIRNFVVGMIISMCQDDEVFKTQKNLINKSDLTLVQILKQEWPQNWPEFIPELIGSSSSSVNVCENNMIVLKLLSEEVFDFSAEQMTQAKALHLKNSMSKEFEQIFKLCFQVLEQGSSSSLIVATLESLLRYLHWIPYRYIYETNILELLSTKFMTSPDTRAITLKCLTEVSNLKIPQDNDLIKRQTVLFFQNTLQQIATSVMPVTADLKATYANANGNDQSFLQDLAMFLTTYLARNRALLESDESLRELLLNAHQYLIQLSKIEERELFKTTLDYWHNLVADLFYEPLKKHIYEEICSQLRLVIIENMVRPETIQLYKSEREVLVYLTHLNVIDTEEIMISKLARQIDGSEWSWHNINTLSWAIGSISGTMSEDTEKRFVVTVIKDLLGLCEQKRGKDNKAVVASDIMYVVGQYPRFLKAHWNFLRTVILKLFEFMHETHEGVQDMACDTFIKIVQKCKYHFVIQQPRESEPFIQTIIRDIQKTTADLQPQQVHTFYKACGIIISEERSVAERNRLLSDLMQLPNMAWDTIVEQSTANPTLLLDSETVKIIANIIKTNVAVCTSMGADFYPQLGHIYYNMLQLYRAVSSMISAQVAAEGLIATKTPKVRGLRTIKKEILKLVETYISKARNLDDVVKVLVEPLLNAVLEDYMNNVPDARDAEVLNCMTTVVEKVGHMIPQGVILILQSVFECTLDMINKDFTEYPEHRVEFYKLLKVINEKSFAAFLELPPAAFKLFVDAICWAFKHNNRDVEVNGLQIALDLVKNIERMGNVPFANEFHKNYFFIFVSETFFVLTDSDHKSGFSKQALLLMKLISLVYDNKISVPLYQEAEVPQGTSNQVYLSQYLANMLSNAFPHLTSEQIASFLSALTKQCKDLVVFKGTLRDFLVQIKEVGGDPTDYLFAE
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C([NH3+])C(C)C)C(=O)O
2
5.69897
-0.340932
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ATSMAYLPQTIVLCELRHDASEASAPLGTSEIVLVPKWRLKERMKTGCVALVLCLNITVDPPDVCARIEAWIDPFSMAPPKALETIGKNLSTQYERWQPRARYKVQLDPTVDEVRKLCLTCRKYAKTERVLFHYNGHGVPKPTANGEIWVFNKSYTQYIPLPISELDSWLKTPSIYVFDCSAARMILNAFAELHDWGSSGSSGSSRDCILLAACDVHETLPQSVEFPADVFTSCLTTPIKMALKWFCRRSLLKEIIDESLIDRIPGRQNDRKTLLGELNWIFTAVTDTIAWNVLPHELFQRLFRQDLLVASLFRNFLLAERIMRSANCNPISHPMLPPTHQHHMWDAWDMAAEICLSQLPQLVLDPSTEFQPSPFFTEQLTAFEVWLDHGSEHKKPPEQLPIVLQVLLSQCHRFRALVLLGRFLDMGSWAVDLALSVGIFPYVLKLLQTTTNELRQILVFIWTKILALDKSCQIDLVKDGGHTYFIRFLDSSGAFPEQRAMAAFVLAVIVDGHRRGQEACLEANLIGVCLGHLEEPLFLQWLCLCLGKLWEDFMEAQIMGREANAFEKLAPLLSEPQPEVRAAAVFALGTLLDEFDDDEKIRAEDAIIKSLLDVVSDGSPLVRAEVAVALARFAFGHKQHLKLAAASYWAVYSQCVRAMFALAKDPSPRIASLGRRVLSIIGIEERSLLPLSTIYGWSCGHFSKPLSQEIAAKREEKEKFALEHIAKCQHSSISKLNNNPIANWDTRFETGTKTALLHPFSPIVVAADENERIRVWNYEEATLLNGFDNHDFPDKGISKLCLINELDDSLLLVASCDGSVRIWKNYATKGKQKLVTGFSSIQLNAVVDWQQQSGYLYASGETSTVTLWDLEKEQLVRSVPSESECGVTALSASQVHGGQLAAGFADGSLRLYDVRSPEPLVCATRPHQKVERVVGLSFQPGLDPAKVVSASQAGDIQFLDLRTTRDTYLTIDAHRGSLTALAVHRHAPIIASGSAKQLIKVFSLQGEQLGIIRYYPSFMAQKIGSVSCLTFHPYQVLLAAGAADSFVSIYTHD
CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(C)[NH3+])C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O
0.94
6.026872
-0.167586
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DVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERLFDLIQKMLEYDPAKRITLREALKHPFFDLLK
CC(c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21
0.002
8.69897
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Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1
8.9
5.05061
-0.68369
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SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSNRRYMSFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSN
O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1
0.53
6.275724
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EMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEKM
Cn1nccc1C(=O)Nc1ccc(F)cc1F
200
3.69897
-1.398237
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APITAYSQQTRGLLGCIITSLTGRDKNQVDGEVQVLSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWPAPPGARSMTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHVVGIFRAAVCTRGVAKAVVFIPVESMETTMRAS
CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)C[NH3+])C(C)C)C(C)C)C(C)CC)C(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O)C(C)CC
0.058
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13932, 13934, 13935, 13937, 13939, 13941, 14345, 14346, 14349, 14351, 14353, 14354, 14355, 14356, 14357, 14360, 14362, 14364, 14365, 14368, 14370, 14371, 14372, 14375, 14377, 14379, 14380, 14383, 14385, 14387, 14388, 14438, 14442, 14444, 14446, 14447, 14449, 14455, 14458, 14460, 14461, 14496, 14498, 14500, 14501, 14850, 14851, 14855, 14857, 14858, 14861, 14863, 14865, 14866, 14867, 14868, 14869, 14872, 14874, 14876, 14877, 14880, 14882, 14883, 14884, 14887, 14889, 14891, 14892, 14895, 14897, 14899, 14900, 14903, 14905, 14907, 14908, 14911, 14944, 14948, 14950, 14952, 14954, 14956, 14958, 14959, 14961, 14963, 14965, 14967, 14970, 14972, 14973, 15008, 15010, 15012, 15013, 15361, 15362, 15363, 15365, 15367, 15369, 15370, 15373, 15375, 15377, 15378, 15379, 15380, 15381, 15384, 15386, 15388, 15389, 15392, 15394, 15395, 15396, 15399, 15401, 15403, 15404, 15407, 15409, 15411, 15412, 15466, 15468, 15470, 15471, 15479, 15482, 15484, 15485, 15487, 15490, 15492, 15493, 15495, 15496, 15498, 15500, 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19531, 19532, 19534, 19535, 19538, 19540, 19541, 19542, 19545, 19547, 19548, 19550, 19552, 19554, 19556, 19558, 19560, 19562, 19564, 19566, 19569, 19571, 19573, 20009, 20011, 20019, 20020, 20023, 20025, 20027, 20028, 20031, 20033, 20035, 20036, 20039, 20041, 20043, 20044, 20046, 20047, 20050, 20052, 20053, 20054, 20057, 20059, 20060, 20062, 20064, 20066, 20068, 20070, 20072, 20081, 20083, 20085, 20532, 20535, 20537, 20539, 20540, 20543, 20545, 20547, 20548, 20551, 20553, 20555, 20558, 20559, 20562, 20564, 20565, 20566, 20569, 20571, 20572, 20574, 20576, 20578, 20580, 20582, 20584, 20595, 20597, 21027, 21028, 21031, 21033, 21035, 21036, 21039, 21041, 21043, 21044, 21047, 21049, 21051, 21052, 21055, 21057, 21059, 21060, 21063, 21065, 21070, 21071, 21074, 21076, 21077, 21078, 21083, 21084, 21086, 21088, 21090, 21092, 21094, 21096, 21105, 21107, 21109, 21505, 21506, 21514, 21517, 21519, 21532, 21533, 21536, 21538, 21539, 21540, 21543, 21545, 21547, 21548, 21551, 21553, 21555, 21556, 21559, 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31318, 31321, 31323, 31324, 31326, 31328, 31330, 31795, 31796, 31799, 31801, 31803, 31804, 31807, 31809, 31811, 31812, 31815, 31817, 31819, 31820, 31822, 31823, 31826, 31828, 31829, 31830, 31833, 31835, 31836, 31838, 31840, 31842, 31844, 31846, 31848, 32300, 32303, 32305, 32307, 32308, 32311, 32313, 32315, 32316, 32319, 32321, 32323, 32324, 32327, 32329, 32331, 32332, 32334, 32335, 32338, 32340, 32341, 32342, 32345, 32347, 32348, 32350, 32352, 32354, 32356, 32358, 32360, 32362, 32366, 32367, 32783, 32785, 32796, 32797, 32800, 32802, 32803, 32804, 32807, 32809, 32811, 32812, 32815, 32817, 32819, 32820, 32823, 32825, 32827, 32828, 32831, 32833, 32835, 32836, 32839, 32841, 32843, 32844, 32846, 32847, 32850, 32852, 32853, 32854, 32857, 32862, 32864, 32866, 32868, 32870, 32872, 32874, 32876, 32878, 32879, 32881, 32883, 32885, 33312, 33315, 33316, 33319, 33321, 33323, 33324, 33327, 33329, 33331, 33332, 33335, 33337, 33339, 33340, 33343, 33345, 33347, 33348, 33351, 33353, 33355, 33356, 33358, 33359, 33362, 33364, 33365, 33366, 33369, 33374, 33376, 33378, 33380, 33382, 33384, 33386, 33388, 33390, 33391, 33393, 33395, 33397, 33835, 33836, 33839, 33841, 33843, 33844, 33847, 33849, 33851, 33852, 33855, 33857, 33859, 33860, 33863, 33865, 33867, 33868, 33870, 33871, 33874, 33876, 33886, 33888, 33890, 33892, 33894, 33896, 33898, 33900, 33902, 33903, 34348, 34351, 34353, 34355, 34356, 34361, 34364, 34367, 34379, 34380, 34404, 34406, 34408, 34410, 34412, 34414, 34415, 34891, 34892, 34927, 35379, 35385, 35387, 35388, 35391, 35393, 35395, 35396, 35399, 35401, 35403, 35404, 35406, 35407, 35410, 35422, 35428, 35430, 35432, 35438, 35439, 35889, 35891, 35892, 35895, 35897, 35899, 35900, 35903, 35905, 35907, 35908, 35911, 35913, 35915, 35916, 35918, 35919, 35922, 35924, 35925, 35926, 35929, 35931, 35934, 35936, 35938, 35940, 35942, 35944, 35946, 35950, 35951, 36396, 36399, 36401, 36403, 36404, 36407, 36409, 36411, 36412, 36415, 36417, 36419, 36420, 36423, 36425, 36427, 36428, 36430, 36431, 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C#CC1[NH2+]C(C)C(O)C1O
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COc1cc(-c2ccc3c(c2)OCCN3C)cc(C)c1O
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MTIAVTGSIATDHLMRFPGRFSEQLLPEHLHKVSLSFLVDDLVMHRGGVAGNMAFAIGVLGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDVDMAQLASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEECRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGWSEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETDPTGVGDAFRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLAGAYGEHAAAEIVAVLAMTIAVTGSIATDHLMRFPGRFSEQLLPEHLHKVSLSFLVDDLVMHRGGVAGNMAFAIGVLGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDVDMAQLASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEECRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGWSEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETDPTGVGDAFRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLAGAYGEHAAAEIVAVLA
CCc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12
0.33
6.481486
0.072747
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RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGALNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHH
N=C1NC2(CO1)c1cc(-c3cncc(Cl)c3)ccc1OC1COCCC12
1
6
-0.181792
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MKFTVEREHLLKPLQQVSGPLGGRPTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYVVMPMRMKFTVEREHLLKPLQQVSGPLGGRPTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYVVMPMR
CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
0.613
6.21254
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SRQPLEYVKGVPLIKYFAEALGPLQSFQARPDDLLISTYPKSGTTWVSQILDMIYQGGDLEKCHRAPIFNRVPFLEFKAPGIPSGMETLKDTPAPRLLKTHLPLALLPQTLLDQKVKVVYVARNAKDVAVSYYHFYHMAKVHPDPGTWDSFLEKFMVGEVCYGSWYQHVQEWWELSRTHPVLYLFYEDMKENPKREIQKILEFVGHSLPEETVDFMVQHTSFKEMKKNPMTNYTTIPQEIMDHSISPFMRKGMAGDWKTTFTVAQNERFDADYAEKMAGCSLSFRSEL
N#Cc1cc2ccc(O)cc2oc1=O
38
4.420217
-1.016949
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EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAEDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT
CC[NH+](CC)CCNS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1
2.5
5.60206
-0.392164
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EQLTTKDHGPVFGPCSQLPRHTLQKAKDELNEREETREEAVRELQEMVQAQAASGEELAVAVAERVQEKDSGFFLRFIRARKFNVGRAYELLRGYVNFRLQYPELFDSLSPEAVRCTIEAGYPGVLSSRDKYGRVVMLFNIENWQSQEITFDEILQAYCFILEKLLENEETQINGFCIIENFKGFTMQQAASLRTSDLRKMVDMLQDSFPARFKAIHFIHQPWYFTTTYNVVKPFLKSKLLERVFVHGDDLSGFYQEIDENILPSDFGGTLPKYDGKAVAEQLF
C=C(C)/C=C/C1C(C)CCCC1(C)C
0.051
7.29243
0.501454
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GKNIQVVVRCRPFNLAERSAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPEVN
CC(=O)NC1[NH2+]N(C(C)=O)C(C)(c2ccccc2)S1
0.22
6.657578
0.165838
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GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLEGVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE
C/C=C\C1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(/C(C)=C/C3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
0.0004
9.39794
1.614537
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GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLEGVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE
C/C=C\C1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(/C(C)=C/C3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
0.0004
9.39794
1.614537
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VEGAVKTEPVDLFHPGFLNSSNYRIPALFKTKEGTLIASIDARRHGGADAPNNDIDTAVRRSEDGGKTWDEGQIIMDYPDKSSVIDTTLIQDDETGRIFLLVTHFPSKYGFWNAGLGSGFKNIDGKEYLCLYDSSGKEFTVRENVVYDKDSNKTEYTTNALGDLFKNGTKIDNINSSTAPLKAKGTSYINLVYSDDDGKTWSEPQNINFQVKKDWMKFLGIAPGRGIQIKNGEHKGRIVVPVYYTNEKGKQSSAVIYSDDSGKNWTIGESPNDNRKLENGKIINSKTLSDDAPQLTECQVVEMPNGQLKLFMRNLSGYLNIATSFDGGATWDETVEKDTNVLEPYCQLSVINYSQKVDGKDAVIFSNPNARSRSNGTVRIGLINQVGTYENGEPKYEFDWKYNKLVKPGYYAYSCLTELSNGNIGLLYEGTPSEEMSYIEMNLKYLES
CC(=O)NC1C(O)C=C(C(=O)O)OC1C(O)C(O)CO
5
5.30103
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CC(=O)NC1C(O)C=C(C(=O)O)OC1C(O)C(O)CO
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YDNREIVMKYIHYKLSQRGYEWDASEVVHLTLRQAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP
CC1(C)CCC(c2ccc(Cl)cc2)=C(C[NH+]2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CC[NH+]5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
0.000044
10.356547
2.121308
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99927, 99930, 99934, 99936, 99938, 99941, 99943, 99945 ]
YDNREIVMKYIHYKLSQRGYEWDASEVVHLTLRQAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP
CC1(C)CCC(c2ccc(Cl)cc2)=C(C[NH+]2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CC[NH+]5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
0.000044
10.356547
2.121308
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COC(=O)C1CC(OS(N)(=O)=O)CN1S(=O)(=O)C1O/C(=C\OC(C)=O)C(O)C(O)C1O
0.01
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GLGGLERFCSPGKGRGLRALQPFQVGDLLFSCPAYAYVLTVNERGNHCEYCFTRKEGLSKCGRCKQAFYCNVECQKEDWPMHKLECSPMVVFGENWNPSETVRLTARILAKQKIHPERTPSEKLLAVKEFESHLDKLDNEKKDLIQSDIAALHHFYSKHLGFPDNDSLVVLFAQVNCNGFTIEDEELSHLGSAIFPDVALMNHSCCPNVIVTYKGTLAEVRAVQEIKPGEEVFTSYIDLLYPTEDRNDRLRDSYFFTCECQECTTKDKDKAKVEIRKAEAIRDMVRYARNVIEEFRELLEICELSQEKMSSVFEDSNVYMLHMMYQAMGVCLYMQDWEGALQYGQKIIKPYSKHYPLYSLNVASMWLKLGRLYMGLEHKAAGEKALKKAIAIMEVAHGKDHPYISEIKQEIESH
Cc1cn(CC[NH+]2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCC[NH+]4CCCC4)c3)CC2)c2ccccc12
0.015
7.823909
0.782422
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N=C1NC23CCC(NC(=O)c4cccc(Cl)c4)CC2(COC3)CS1
36.099998
4.442493
-1.005172
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PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKE
COc1ccccc1-c1cc(Cl)nc(N)n1
1.2
5.920819
-0.223652
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PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKE
COc1ccccc1-c1cc(Cl)nc(N)n1
1.2
5.920819
-0.223652
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SMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNARMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMSHHHHHHSSGVNLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGITDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMSFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGIVRMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
c1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1
0.08
7.09691
0.398092
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SMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNARMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMSHHHHHHSSGVNLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGITDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMSFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGIVRMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
c1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1
0.08
7.09691
0.398092
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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDIQSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDIQ
CC(C)CC(CNC(=O)c1cccnc1)Cc1ccc2c(c1C(=O)O)OCO2
481
3.317855
-1.599715
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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDIQSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDIQ
CC(C)CC(CNC(=O)c1cccnc1)Cc1ccc2c(c1C(=O)O)OCO2
481
3.317855
-1.599715
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[NH3+]C(Cc1ccccc1)C(=O)O
211
3.675718
-1.41053
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[NH3+]C(Cc1ccccc1)C(=O)O
211
3.675718
-1.41053
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RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNILTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL
COc1ccc(OC)c(CCC(=O)Nc2cc(-c3sc(NNc4ccccc4)nc3-c3ccc(F)cc3)ccn2)c1
0.0291
7.536107
0.630275
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VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELQLQLREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW
CCn1ncc(-c2nc3c(OC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
0.0039
8.408936
1.091698
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INQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTL
COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)c[nH]c1=O)C2=O
1.3
5.886056
-0.242029
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SWSPESWRAKPIQQQPEYPDAAHLARVEQTLAGYPPLVFAGEARELRRQFAEVTAGRAFLLQGGDCAESFAEFSAAKIRDTFKVLLQMAVVMTFAAGCPVVKVGRMAGQFAKPRSSGDETQNGVTLPAYRGDIVNGIGFDEKSRVPDPERLLQAYHQSTASLNLLRAFAQGGFADLHQVHRWNLDFIANSALAERYQQLADRIDETLAFMRACGLDSAPQLRETSFFTAHEALLLNYEEALTRRDSLTGEWYDCSAHMLWIGDRTRQIDGAHVEMLRGVGNPIGVKVGPSMDSEELIRLIDILNPDNDPGRLNLIVRMGADKVGDHLPRLIQAIQREGRQVLWSSDPMHGNTIKASSGYKTRDFARVLAEVRQFFEVHQAEGSYAGGIHIEMTGQNVTECIGGSRPITEDGLSDRYHTHCDPRLNADQSLELAFLIAETLKQVRR
[NH3+]C(Cc1ccc(O)cc1)C(=O)O
23
4.638272
-0.901673
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Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O
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5.703335
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QAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKV
O=[N+]([O-])c1ccc2c(c1)C[NH2+]C(CO)C2
0.017
7.769551
0.753685
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AIGYVWNTLYGWVDTGTGSLAAANLTARMQPISHHLAHPDTKRRFHELVCASGQIEHLTPIAAVAATDADILRAHSAAHLENMKRVSNLPTGGDTGDGITMMGNGGLEIARLSAGGAVELTRRVATGELSAGYALVNPPGHHAPHNAAMGFCIFNNTSVAAGYARAVLGMERVAILDWDVHHGNGTQDIWWNDPSVLTISLHQHLCFPPDSGYSTERGAGNGHGYNINVPLPPGSGNAAYLHAMDQVVLPALRAYRPQLIIVGSGFDASMLDPLARMMVTADGFRQMARRTIDCAADICDGRIVFVQEGGYSPHYLPFCGLAVIEELTGVRSLPDPYHEFLAGMGGNTLLDAERAAIEEIVPLLADI
O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
11.19
4.95117
-0.736259
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[NH3+]C(C=O)COP(=O)(O)O
0.5
6.30103
-0.022652
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MAIVNQRAVALYDFEPENDNELRLAEGDIVFISYKHGQGWLVAENESGSKTGLVPEEFVSYIQPELE
CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C[NH3+])C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)O
0.2
6.69897
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LTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
CC(C)CC(NC(=O)C(C)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCC[NH3+])C(=O)O
15.44
4.811353
-0.810174
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
0.06
7.221849
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152620 ]