jglaser/protein_ligand_contacts · Datasets at Hugging Face

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
VLLLDVTPLSLGIETMGGVMTTLIAKNTTIPTKHSQVFSTAEDNQSAVTIHVLQGERKRAADNKSLGQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITIKASSGLNEDEIQKMVRDAEANAEADRKFEELVQTRNQGDHLLHSTRKQVEEAGDKLPADDKTAIESALTALETALKGEDKAAIEAKMQELAQVSQKLMEIA	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(=N)N)C(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(N)=O	5.8	5.236572	-0.58538	[ 6657, 6658, 6659, 6661, 7169, 7173, 7175, 7250, 7252, 7253, 7254, 7681, 7682, 7683, 7685, 7687, 7689, 7690, 7693, 7695, 7710, 7711, 7751, 7753, 7757, 7762, 7764, 7765, 7766, 7767, 8199, 8201, 8202, 8205, 8207, 8209, 8210, 8218, 8219, 8222, 8265, 8269, 8272, 8274, 8276, 8277, 8278, 8279, 8789, 8790, 9301, 10823, 10825, 10827, 19457, 19458, 19459, 19463, 19465, 19466, 19469, 19471, 19486, 19487, 19490, 19492, 19494, 19527, 19529, 19531, 19969, 19970, 19971, 19975, 19977, 19978, 19981, 19983, 19985, 19986, 19988, 19989, 19998, 19999, 20002, 20004, 20006, 20045, 20048, 20483, 20487, 20489, 20490, 20495, 20497, 20498, 20500, 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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERR	O=C(Nc1ccc(Cl)cc1)C1C[NH+](CC(F)(F)F)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F	0.009	8.045757	0.899703	[ 41525, 41526, 41527, 41530, 42036, 42037, 42038, 42039, 42042, 42547, 42548, 42549, 42550, 43050, 43054, 43057, 43059, 43060, 43061, 43062, 43063, 43066, 43068, 43069, 43071, 62988, 65560, 65562, 65565, 65567, 67604, 67605, 67607, 67608, 67610, 67613, 67615, 68119, 68120, 68122, 68127, 81452, 81453, 81454, 81457, 81459, 81460, 81461, 81462, 81463, 81466, 81972, 84532, 84533, 89096, 89097, 89098, 89100, 89605, 89606, 89608, 89609, 89610, 89612, 89614, 89615, 90113, 90115, 90117, 90118, 90120, 90121, 90122, 90126, 90127, 90130, 90132, 90143, 90625, 90627, 90629, 90630, 90642, 90644, 90645, 90647, 90648, 90650, 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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERR	O=C(Nc1ccc(Cl)cc1)C1C[NH+](CC(F)(F)F)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F	0.009	8.045757	0.899703	[ 41525, 41526, 41527, 41530, 42036, 42037, 42038, 42039, 42042, 42547, 42548, 42549, 42550, 43050, 43054, 43057, 43059, 43060, 43061, 43062, 43063, 43066, 43068, 43069, 43071, 62988, 65560, 65562, 65565, 65567, 67604, 67605, 67607, 67608, 67610, 67613, 67615, 68119, 68120, 68122, 68127, 81452, 81453, 81454, 81457, 81459, 81460, 81461, 81462, 81463, 81466, 81972, 84532, 84533, 89096, 89097, 89098, 89100, 89605, 89606, 89608, 89609, 89610, 89612, 89614, 89615, 90113, 90115, 90117, 90118, 90120, 90121, 90122, 90126, 90127, 90130, 90132, 90143, 90625, 90627, 90629, 90630, 90642, 90644, 90645, 90647, 90648, 90650, 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RLIYTAGGYFRQSLSYLEAYNPSDGTWLDLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTLERLIYTAGGYFRQSLSYLEAYNPSDGTWLDLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTLGRLIYTAGGYFRQSLSYLEAYNPSDGTWLDLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTLE	Cc1cccc2c1CCN(C(=O)C1CCCCC1C(=O)O)C2CN1Cc2ccccc2C1=O	0.75	6.124939	-0.115743	[ 4628, 4630, 4631, 4632, 4653, 4654, 4660, 19476, 19478, 19482, 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SGSSEQELAAIVRDLGCGPYFLGTHDKRFPGFLAGNKLACAIVNTAGRETGGVHWLAFGWNPRSRTCYMFDPFGFSDRRLKQIYSFEYEAMLRRSALALSPDRCLSLEQSTQTVQGPDSAACGLFCCMFLHAFVHWPDRPMDGNPTMNLLTGVPNGMLQSPQVLPTLRRNQEKLYRFLAHHSPYFRSHRAAIEHATAFDKMKQL	CCC(C)C(NC(=O)C(c1cc(Cl)cc(Cl)c1)[NH+](C)C)C(=O)NCc1ccnc(C=N)n1	0.06	7.221849	0.464141	[ 513, 514, 515, 517, 519, 550, 555, 556, 557, 559, 560, 561, 568, 1027, 1029, 1067, 1069, 1071, 1072, 1073, 1074, 1080, 1539, 1541, 1543, 1545, 1546, 1549, 1574, 1577, 1579, 1580, 1581, 1586, 1592, 2051, 2053, 2055, 2057, 2058, 2061, 2569, 2570, 2573, 2575, 2577, 2579, 2580, 2582, 12310, 12820, 12822, 12824, 12825, 13332, 13334, 13336, 13337, 13339, 13851, 22535, 22537, 22552, 22553, 22555, 22557, 22566, 22569, 22571, 22572, 22573, 22584, 23577, 23579, 24089, 24091, 24591, 24593, 24595, 24596, 24598, 24600, 24601, 24603, 24605, 24608, 24612, 25627, 26113, 26114, 26115, 26119, 26121, 26122, 26127, 26129, 26137, 26139, 26141, 26144, 26146, 26148, 26150, 26153, 26625, 26626, 26631, 26633, 26641, 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REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGT	CC([NH3+])C(=O)O	0.512	6.29073	-0.028097	[ 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REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGT	CC([NH3+])C(=O)O	0.512	6.29073	-0.028097	[ 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PFLELDTNLPANRVPAGLEKRLCAAAASILGKPADRVNVTVRPGLAMALSGSTEPCAQLSISSIGVVGTAEDNRSHSAHFFEFLTKELALGQDRILIRFFPLESWQIGKIGTVPFLELDTNLPANRVPAGLEKRLCAAAASILGKPADRVNVTVRPGLAMALSGSTEPCAQLSISSIGVVGTAEDNRSHSAHFFEFLTKELALGQDRILIRFFPLESWQIGKIGTVPFLELDTNLPANRVPAGLEKRLCAAAASILGKPADRVNVTVRPGLAMALSGSTEPCAQLSISSIGVVGTAEDNRSHSAHFFEFLTKELALGQDRILIRFFPLESWQIGKIGTV	O=C(O)c1cccc(-c2cc(C(=O)O)ncc2C(=O)O)c1	33	4.481486	-0.984558	[ 527, 529, 530, 532, 535, 537, 539, 540, 541, 1041, 1042, 1044, 1047, 1051, 1052, 1053, 1058, 16402, 16404, 16407, 16409, 18450, 18459, 18460, 18461, 18463, 18466, 18468, 19483, 19484, 19485, 19487, 19490, 25634, 31764, 31767, 32274, 32276, 32279, 32281, 32283, 32771, 32773, 32775, 32780, 32783, 32785, 32786, 32788, 32791, 32793, 32795, 32806, 49186, 53249, 53251, 53253, 53255, 53257, 53258, 53286, 54791, 54793, 54794, 54795, 54796, 54799, 54801, 54802, 54813, 54822, 55815, 55817, 55818, 55819, 55820, 55823, 55837, 55839, 55842, 55844, 55846 ]	[ 523, 524, 527, 529, 530, 532, 535, 537, 539, 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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF	CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C	0.0015	8.823909	1.311074	[ 4097, 4098, 4100, 4101, 4104, 4140, 11814, 11816, 11817, 11819, 11820, 12834, 12835, 12837, 12838, 12840, 12852, 13845, 13848, 13850, 13851, 13853, 13858, 13859, 13861, 13862, 13864, 13865, 13867, 14357, 14360, 14362, 14363, 14365, 14370, 14371, 14373, 14374, 14386, 14388, 14390, 14849, 14850, 14852, 14853, 14856, 14858, 14859, 14869, 14872, 14874, 14875, 14898, 14902, 15365, 15368, 15370, 15371, 15381, 15384, 15414, 16434, 16436, 16438, 23050, 23051, 23052, 23054, 23562, 23563, 23564, 23566, 23567, 24068, 24069, 24074, 24075, 24076, 24078, 24079, 24085, 24090, 24091, 24114, 24116, 24118, 24577, 24578, 24580, 24581, 24584, 24586, 24587, 24588, 24590, 24597, 24600, 24602, 24603, 24605, 24608, 24620, 24621, 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NITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIAKVKLIKQELDKYKNAVTELQLLMQFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPILNSISNIETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFIRKSDEL	O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1	0.011	7.958607	0.853631	[ 56869, 56871, 189471, 189472, 236545, 236547, 236549, 236551, 236571, 236573, 236574, 236575, 236576, 236577, 236579, 236581, 236583, 236584 ]	[ 56833, 56835, 56837, 56839, 56859, 56863, 56864, 56865, 56867, 56869, 56871, 56872, 57345, 57381, 57383, 57384, 57857, 57893, 57895, 57896, 58369, 58371, 58373, 58375, 58376, 58395, 58401, 58403, 58405, 58407, 58408, 159264, 159271, 160295, 189443, 189445, 189467, 189469, 189470, 189471, 189472, 189473, 189475, 189477, 189479, 189480, 189981, 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MAMLTKFESRSSRAKGVAFHPTQPWILTSLHNGRIQLWDYRMGTLLDRFDGHDGPVRGIAFHPTQPIFVSGGDDYKVNVWNYKSRKLLFSLCGHMDYVRVCTFHHEYPWILSCSDDQTIRIWNWQSRNCIAILTGHSHYVMCAAFHPSEDLIVSASLDQTVRVWDISGLRMKNAADAIVKFVLEGHDRGVNWCAFHPTLPLILSAGDDRLVKLWRMTASKAWEVDTCRGHFNNVSCCLFHPHQELILSASEDKTIRVWDLNRRTAVQTFRRANDRFWFITVHPKLNLFAAAHDSGVMVFKLE	CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)O	64.5	4.19044	-1.13842	[ 6783, 6786, 6788, 6790, 6791, 6792, 6793, 6795, 6798, 6800, 7810, 7812, 7816, 7817, 7819, 7822, 7824, 15999, 16002, 16004, 16009, 16011, 16014, 16016, 28290, 29298, 29301, 29303, 29304, 29306, 29311, 29314, 29316, 29318, 29321, 29323, 29326, 29328, 49263, 49264, 49770, 49772, 49773, 49774, 49775, 49776, 49778, 49781, 49783, 49784, 49786, 49787, 49788, 49789, 49791, 49794, 50788, 50791, 50793, 50794, 50796, 50797, 50798, 50799, 50800, 50802, 50805, 50807, 50808, 50827, 50830, 58986, 58988, 58989, 58990, 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VLLLDVTPLSLGIETMGGVMTTLIAKNTTIPTKHSQVFSTAEDNQSAVTIHVLQGERKRAADNKSLGQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITIKASSGLNEDEIQKMVRDAEANAEADRKFEELVQTRNQGDHLLHSTRKQVEEAGDKLPADDKTAIESALTALETALKGEDKAAIEAKMQELAQVSQKLMEIA

CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(=N)N)C(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(N)=O

5.8

5.236572

-0.58538

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21514, 21517, 21519, 21521, 21522, 21524, 21525, 21526, 21528, 21530, 21531, 21534, 21535, 21538, 21540, 21542, 21543, 21546, 21548, 21550, 21551, 21552, 21553, 21555, 21558, 21565, 21575, 21577, 21579, 21581, 21584, 21586, 21588, 21589, 21590, 21591, 21593, 21596, 21598, 21599, 21601, 21602, 21603, 21604, 21605, 21608, 21610, 21612, 21615, 21617, 21619, 21620, 21621, 21622, 21624, 21626, 21629, 22017, 22018, 22019, 22021, 22023, 22025, 22026, 22029, 22031, 22033, 22034, 22036, 22037, 22038, 22040, 22042, 22043, 22046, 22047, 22050, 22052, 22054, 22055, 22058, 22060, 22062, 22063, 22064, 22093, 22096, 22098, 22100, 22101, 22102, 22103, 22105, 22108, 22110, 22111, 22113, 22114, 22115, 22116, 22117, 22120, 22122, 22124, 22127, 22129, 22131, 22132, 22133, 22134, 22136, 22138, 22141, 22529, 22530, 22531, 22533, 22535, 22537, 22538, 22541, 22543, 22545, 22546, 22548, 22549, 22550, 22552, 22554, 22555, 22558, 22559, 22562, 22605, 22608, 22610, 22612, 22613, 22614, 22615, 22617, 22620, 22622, 22623, 22625, 22626, 22627, 22628, 22629, 22632, 22634, 22636, 22639, 22641, 22643, 22644, 22645, 22646, 22648, 22650, 22653, 23041, 23042, 23043, 23045, 23047, 23049, 23050, 23053, 23055, 23057, 23058, 23060, 23061, 23062, 23064, 23066, 23067, 23070, 23071, 23074, 23076, 23078, 23079, 23082, 23084, 23086, 23087, 23111, 23113, 23115, 23117, 23120, 23122, 23124, 23125, 23126, 23127, 23129, 23132, 23134, 23135, 23137, 23138, 23139, 23140, 23141, 23144, 23146, 23148, 23151, 23153, 23155, 23156, 23157, 23158, 23160, 23162, 23165, 23553, 23554, 23555, 23557, 23559, 23561, 23562, 23565, 23567, 23569, 23570, 23572, 23573, 23579, 23582, 23586, 23629, 23632, 23634, 23636, 23637, 23638, 23639, 23641, 23644, 23646, 23647, 23649, 23650, 23651, 23652, 23653, 23656, 23658, 23660, 23663, 23665, 23667, 23668, 23669, 23670, 23672, 23674, 23677, 24065, 24066, 24067, 24069, 24071, 24073, 24074, 24077, 24079, 24081, 24082, 24084, 24085, 24086, 24090, 24091, 24094, 24095, 24098, 24100, 24135, 24137, 24141, 24144, 24146, 24148, 24149, 24150, 24151, 24153, 24156, 24158, 24159, 24161, 24162, 24163, 24164, 24165, 24168, 24170, 24172, 24175, 24177, 24179, 24180, 24181, 24182, 24184, 24186, 24189, 24577, 24578, 24579, 24581, 24583, 24585, 24586, 24589, 24591, 24593, 24594, 24596, 24597, 24598, 24600, 24602, 24603, 24606, 24607, 24610, 24612, 24614, 24615, 24618, 24620, 24622, 24623, 24625, 24647, 24649, 24651, 24653, 24656, 24658, 24660, 24661, 24662, 24663, 24665, 24668, 24670, 24671, 24673, 24674, 24675, 24676, 24677, 24680, 24682, 24684, 24687, 24689, 24691, 24692, 24693, 24694, 24696, 24698, 24701, 25089, 25090, 25091, 25093, 25095, 25097, 25098, 25101, 25103, 25105, 25106, 25108, 25109, 25110, 25114, 25115, 25118, 25119, 25122, 25124, 25126, 25127, 25159, 25161, 25163, 25165, 25168, 25170, 25172, 25173, 25174, 25175, 25177, 25180, 25182, 25183, 25185, 25186, 25187, 25188, 25189, 25192, 25194, 25196, 25199, 25201, 25203, 25204, 25205, 25206, 25208, 25210, 25213, 25601, 25602, 25603, 25605, 25607, 25609, 25610, 25613, 25615, 25617, 25618, 25620, 25621, 25622, 25626, 25627, 25630, 25631, 25634, 25636, 25638, 25639, 25642, 25644, 25646, 25654, 25671, 25673, 25675, 25677, 25680, 25682, 25684, 25685, 25686, 25687, 25689, 25692, 25694, 25695, 25697, 25698, 25699, 25700, 25701, 25704, 25706, 25708, 25711, 25713, 25715, 25716, 25717, 25718, 25720, 25722, 25725, 26113, 26114, 26115, 26117, 26119, 26121, 26122, 26125, 26127, 26129, 26130, 26132, 26139, 26142, 26143, 26146, 26148, 26150, 26183, 26185, 26187, 26189, 26192, 26194, 26196, 26197, 26198, 26199, 26201, 26204, 26206, 26207, 26209, 26210, 26211, 26212, 26213, 26216, 26218, 26220, 26223, 26225, 26227, 26228, 26229, 26230, 26232, 26234, 26237, 26625, 26626, 26627, 26629, 26631, 26633, 26634, 26637, 26639, 26641, 26654, 26655, 26658, 26660, 26695, 26697, 26699, 26701, 26704, 26706, 26708, 26709, 26710, 26711, 26713, 26716, 26718, 26719, 26732, 26735, 26737, 26739, 26740, 26741, 26742, 26744, 26746, 26749, 27137, 27138, 27139, 27141, 27143, 27145, 27146, 27149, 27151, 27153, 27154, 27163, 27166, 27167, 27170, 27172, 27174, 27207, 27209, 27211, 27213, 27216, 27218, 27220, 27221, 27222, 27223, 27225, 27228, 27230, 27231, 27233, 27242, 27244, 27247, 27249, 27251, 27252, 27253, 27254, 27256, 27258, 27649, 27653, 27732, 27733, 29197, 29255, 29257, 29259, 29268, 29269, 29270, 29697, 29698, 29699, 29701, 29703, 29705, 29706, 29709, 29711, 29713, 29714, 29722, 29723, 29726, 29727, 29730, 29732, 29734, 29735, 29738, 29740, 29745, 29747, 29750, 29752, 29754, 29756, 29757, 29758, 29759, 29760, 29763, 29765, 29767, 29769, 29771, 29773, 29776, 29778, 29780, 29781, 29782, 29783, 29785, 29788, 30209, 30211, 30213, 30215, 30217, 30218, 30221, 30223, 30225, 30235, 30238, 30239, 30244, 30270, 30279, 30281, 30283, 30285, 30288, 30290, 30292, 30293, 30294, 30295, 30297, 30300, 30302, 30319, 30721, 30722, 30723, 30725, 30727, 30729, 30730, 30733, 30735, 30737, 30738, 30740, 30746, 30747, 30750, 30751, 30754, 30756, 30758, 30759, 30762, 30791, 30793, 30795, 30797, 30800, 30802, 30804, 30805, 30806, 30807, 30809, 30812, 30814, 30815, 30817, 30818, 30820, 30821, 30824, 30826, 30828, 30831, 30833, 30835, 30836, 30837, 30838, 30840, 30842, 30845, 31233, 31235, 31237, 31239, 31241, 31242, 31245, 31305, 31309, 31312, 31314, 31316, 31317, 31318, 31319, 31321, 31324, 31326, 31333, 31336, 31338, 31340, 31343, 31345, 31350, 31352, 31354, 31826, 31828, 31829, 31830, 32257, 32258, 32259, 32261, 32263, 32265, 32266, 32269, 32327, 32329, 32331, 32333, 32338, 32340, 32341, 32342, 32343, 32773, 32852, 32853, 33281, 33282, 33283, 33285, 33287, 33357, 33362, 33364, 33365, 33366, 33367, 33369, 33372, 33388, 33391, 33393, 33396, 33397, 33398, 33400, 33402, 33793, 33795, 33797, 33874, 33876, 33877, 34305, 34306, 34307, 34309, 34311, 34313, 34314, 34317, 34381, 34384, 34386, 34388, 34389, 34390, 34391, 34393, 34396, 34398, 34399, 34412, 34415, 34417, 34419, 34420, 34421, 34422, 34424, 34426, 34429, 34817, 34818, 34819, 34821, 34823, 34825, 34826, 34829, 34893, 34896, 34898, 34900, 34901, 34902, 34903, 34905, 34908, 34910, 34911, 34913, 34914, 34915, 34916, 34917, 34920, 34922, 34924, 34927, 34929, 34931, 34932, 34933, 34934, 34936, 34938, 34941, 35329, 35330, 35331, 35333, 35335, 35337, 35338, 35341, 35343, 35345, 35358, 35359, 35362, 35405, 35408, 35410, 35412, 35413, 35414, 35415, 35417, 35420, 35422, 35423, 35425, 35426, 35427, 35428, 35429, 35432, 35434, 35436, 35439, 35441, 35443, 35444, 35445, 35446, 35448, 35450, 35453, 35841, 35842, 35843, 35845, 35847, 35849, 35850, 35853, 35855, 35857, 35870, 35917, 35920, 35922, 35924, 35925, 35926, 35927, 35929, 35932, 35934, 35935, 35937, 35938, 35939, 35940, 35941, 35944, 35946, 35948, 35951, 35953, 35955, 35956, 35957, 35958, 35960, 35962, 35965, 36353, 36354, 36355, 36357, 36359, 36361, 36362, 36365, 36367, 36369, 36370, 36372, 36373, 36379, 36382, 36383, 36386, 36388, 36390, 36423, 36425, 36429, 36432, 36434, 36436, 36437, 36438, 36439, 36441, 36444, 36446, 36447, 36449, 36450, 36451, 36452, 36453, 36456, 36458, 36460, 36463, 36465, 36467, 36468, 36469, 36470, 36472, 36474, 36477, 36865, 36866, 36867, 36869, 36871, 36873, 36874, 36877, 36879, 36881, 36941, 36944, 36946, 36948, 36949, 36950, 36951, 36953, 36956, 36958, 36959, 36961, 36962, 36963, 36964, 36965, 36968, 36970, 36972, 36975, 36977, 36979, 36980, 36981, 36982, 36984, 36986, 36989, 37377, 37378, 37379, 37381, 37383, 37385, 37453, 37456, 37458, 37460, 37463, 37465, 37468, 37470, 37471, 37473, 37474, 37475, 37476, 37477, 37482, 37484, 37487, 37489, 37491, 37492, 37493, 37494, 37496, 37498, 37501, 37889, 37890, 37891, 37893, 37895, 37897, 37898, 37901, 37903, 37905, 37906, 37908, 37909, 37910, 37912, 37914, 37915, 37918, 37919, 37922, 37924, 37926, 37927, 37934, 37959, 37961, 37965, 37968, 37970, 37972, 37973, 37974, 37975, 37977, 37980, 37982, 37983, 37985, 37986, 37987, 37988, 37989, 37992, 37994, 37996, 37999, 38001, 38003, 38004, 38005, 38006, 38008, 38010, 38013, 38401, 38402, 38403, 38405, 38407, 38409, 38410, 38415, 38417, 38418, 38420, 38421, 38434, 38477, 38480, 38482, 38487, 38489, 38492, 38494, 38495, 38497, 38498, 38499, 38500, 38508, 38511, 38513, 38515, 38516, 38517, 38518, 38525, 38914, 38915, 38917, 38919, 38921, 38922, 38927, 38929, 38930, 38932, 38933, 38989, 38992, 38994, 38999, 39001, 39004, 39006, 39007, 39009, 39010, 39011, 39012, 39013, 39018, 39020, 39023, 39025, 39027, 39028, 39029, 39030, 39032, 39037, 39425, 39426, 39427, 39429, 39431, 39433, 39434, 39437, 39439, 39441, 39442, 39444, 39445, 39446, 39448, 39450, 39451, 39454, 39455, 39458, 39460, 39462, 39470, 39471, 39501, 39504, 39506, 39508, 39510, 39511, 39513, 39516, 39518, 39519, 39521, 39522, 39523, 39524, 39525, 39530, 39532, 39535, 39537, 39539, 39540, 39541, 39542, 39544, 39549, 39937, 39938, 39939, 39941, 39943, 39945, 39946, 39949, 39951, 39953, 39954, 39956, 39957, 39958, 39960, 39962, 39963, 39966, 39967, 39970, 39972, 39974, 39975, 39978, 39980, 39982, 39983, 39984, 39985, 40007, 40009, 40013, 40016, 40018, 40020, 40022, 40023, 40025, 40028, 40030, 40031, 40033, 40034, 40035, 40036, 40037, 40042, 40044, 40047, 40049, 40051, 40052, 40449, 40450, 40451, 40453, 40455, 40457, 40458, 40461, 40463, 40465, 40466, 40468, 40469, 40470, 40472, 40474, 40475, 40478, 40479, 40482, 40484, 40486, 40487, 40490, 40492, 40494, 40495, 40496, 40497, 40499, 40502, 40504, 40506, 40508, 40509, 40510, 40511, 40512, 40515, 40517, 40519, 40521, 40523, 40525, 40528, 40530, 40532, 40533, 40534, 40535, 40537, 40540, 40542, 40543, 40545, 40546, 40547, 40548, 40549, 40552, 40554, 40556, 40559, 40561, 40563, 40564, 40565, 40566, 40568, 40570, 40573, 40961, 40962, 40963, 40965, 40967, 40969, 40970, 40973, 40975, 40977, 40978, 40980, 40981, 40982, 40984, 40986, 40987, 40990, 40991, 40994, 40996, 40998, 40999, 41002, 41004, 41006, 41007, 41008, 41009, 41011, 41014, 41016, 41018, 41020, 41021, 41022, 41023, 41024, 41029, 41031, 41033, 41035, 41037, 41040, 41042, 41044, 41045, 41046, 41047, 41049, 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42498, 42499, 42501, 42503, 42505, 42506, 42509, 42511, 42513, 42514, 42516, 42517, 42518, 42520, 42522, 42523, 42526, 42527, 42530, 42532, 42534, 42535, 42538, 42540, 42542, 42543, 42544, 42545, 42547, 42550, 42552, 42554, 42567, 42569, 42571, 42573, 42576, 42578, 42580, 42581, 42582, 42583, 42585, 42588, 42590, 42591, 42593, 42604, 42609, 42611, 42612, 43009, 43010, 43011, 43013, 43015, 43017, 43018, 43021, 43023, 43025, 43026, 43028, 43029, 43030, 43032, 43034, 43035, 43038, 43039, 43042, 43044, 43046, 43047, 43050, 43052, 43054, 43055, 43056, 43057, 43059, 43062, 43064, 43066, 43079, 43081, 43083, 43085, 43088, 43090, 43092, 43093, 43094, 43095, 43097, 43100, 43102, 43103, 43105, 43106, 43107, 43108, 43109, 43112, 43114, 43116, 43119, 43121, 43123, 43124, 43125, 43126, 43128, 43130, 43133, 43521, 43522, 43523, 43525, 43527, 43529, 43530, 43533, 43535, 43537, 43538, 43540, 43541, 43542, 43544, 43546, 43547, 43550, 43551, 43554, 43556, 43558, 43559, 43562, 43564, 43566, 43567, 43568, 43569, 43571, 43574, 43591, 43593, 43595, 43597, 43600, 43602, 43604, 43605, 43606, 43607, 43609, 43612, 43614, 43615, 43633, 43635, 43636, 44033, 44034, 44035, 44037, 44039, 44041, 44042, 44045, 44047, 44049, 44050, 44052, 44053, 44054, 44056, 44058, 44059, 44062, 44063, 44066, 44068, 44070, 44071, 44074, 44076, 44078, 44079, 44080, 44081, 44083, 44086, 44103, 44105, 44107, 44109, 44112, 44114, 44116, 44117, 44118, 44119, 44121, 44124, 44126, 44127, 44129, 44130, 44140, 44143, 44145, 44147, 44148, 44149, 44150, 44152, 44154, 44545, 44546, 44547, 44549, 44551, 44553, 44554, 44557, 44559, 44574, 44575, 44578, 44580, 44582, 44615, 44617, 44619, 44621, 44624, 44626, 44628, 44636, 45057, 45058, 45059, 45061, 45063, 45065, 45066, 45069, 45071, 45073, 45086, 45087, 45090, 45092, 45094, 45127, 45129, 45131, 45133, 45136, 45138, 45140, 45141, 45142, 45143, 45145, 45148, 45569, 49153, 49154, 49157, 49665, 50177, 50178, 50179, 50181, 50183, 50185, 50186, 50189, 50191, 50206, 50207, 50210, 50247, 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HSGLRKMAQPSGLVEPCIVRVSYGNNVLNGLWLGDEVICPRHVIASDTTRVINYENEMSSVRLHNFSVSKNNVFLGVVSARYKGVNLVLKVNQVNPNTPEHKFKSIKAGESFNILACYEGCPGSVYGVNMRSQGTIKGSFIAGTCGSVGYVLENGILYFVYMHHLELGNGSHVGSNFEGEMYGGYEDQPSMQLEGTNVMSSDNVVAFLYAALINGERWFVTNTSMSLESYNTWAKTNSFTELSSTDAFSMLAAKTGQSVEKLLDSIVRLNKGFGGRTILSYGSLCDEFTPTEVIRQMYGV

CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O

0.82

6.086186

-0.13623

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LDRKLLTLEDKELGSGNFGTVKKGYVKTVAVKILKPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNEG

FC(F)(F)c1ccnc(Nc2cccc(-c3cccc(N4CC[NH2+]CC4)c3)n2)c1

0.0006

9.221848

1.521446

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AQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWT

O=C(O)C(O)COP(=O)(O)O

460

3.337242

-1.589466

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Cc1ccc(CNc2cc(Cl)nc(N)n2)cc1

77

4.113509

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EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE

Cc1ccc(CNc2cc(Cl)nc(N)n2)cc1

77

4.113509

-1.17909

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SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRLVPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHGVSLLNPPETLNL

NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1

0.037

7.431798

0.575132

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GEFQRKLYKELVKNYNPDVIPTQRDRPVTVYFSLSLLQIMDVDEKNQVVDVVIWLQMSWTDHYLQWNVSEYPGVKQVSVPISSLWKPDILLYNAIERPEVLTPQLALVNSSGHVQYLPSIRQRFSCDVSGVDTESGATCKLKFGSWTHHSRELDLQMQEADISGYIPYSRFELVGVTQKRSERFYECCKEPYPDVTFTVTFRKKG

O=C(Nc1ccc(Br)cn1)C1CCC[NH2+]C1

93.57

4.028863

-1.223838

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TRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP

CC#CCn1c(N2CCCC([NH3+])C2)nc2c1c(=O)nc1n2CCCN1Cc1nc(C)c2ccccc2n1

4.376

5.358922

-0.520699

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AIGGAVKLSISYRNGTLFIMVMHIKDLVTEDGADPNPYVKTYLLPDNHKTSKRKTKISRKTRNPTFNEMLVYSGYSKETLRQRELQLSVLSAESLRGNFFLGGVTLPLKDFNLSKETVKWYQLTAA

O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O

1.1

5.958607

-0.203674

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QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA

O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1I

1.94

5.712198

-0.333939

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EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED

O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br

0.004

8.39794

1.085885

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EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED

O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br

0.004

8.39794

1.085885

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KRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWGNVKLDTTGLIDRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVGLIAGSGGGSPRFQVFGADAMRGPRGLKAVGPYVVTKAMASGVSACLATPFKIHGVNYSISSACATSAHCIGNAVEQIQLGKQDIVFAGGGEELCWEMACEFDAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVVEELEHALARGAHIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGTSTPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLMLEHGFIAPSINIEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLVMRKLKRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWGNVKLDTTGLIDRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVGLIAGSGGGSPRFQVFGADAMRGPRGLKAVGPYVVTKAMASGVSACLATPFKIHGVNYSISSACATSAHCIGNAVEQIQLGKQDIVFAGGGEELCWEMACEFDAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVVEELEHALARGAHIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGTSTPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLMLEHGFIAPSINIEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLVMRKL

C=C/C(C)=C/C1(C)SC(=O)C(C)=C1O

25

4.60206

-0.920817

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KRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWGNVKLDTTGLIDRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVGLIAGSGGGSPRFQVFGADAMRGPRGLKAVGPYVVTKAMASGVSACLATPFKIHGVNYSISSACATSAHCIGNAVEQIQLGKQDIVFAGGGEELCWEMACEFDAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVVEELEHALARGAHIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGTSTPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLMLEHGFIAPSINIEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLVMRKLKRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWGNVKLDTTGLIDRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVGLIAGSGGGSPRFQVFGADAMRGPRGLKAVGPYVVTKAMASGVSACLATPFKIHGVNYSISSACATSAHCIGNAVEQIQLGKQDIVFAGGGEELCWEMACEFDAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVVEELEHALARGAHIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGTSTPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLMLEHGFIAPSINIEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLVMRKL

C=C/C(C)=C/C1(C)SC(=O)C(C)=C1O

25

4.60206

-0.920817

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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERR

O=C(Nc1ccc(Cl)cc1)C1C[NH+](CC(F)(F)F)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F

0.009

8.045757

0.899703

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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERR

O=C(Nc1ccc(Cl)cc1)C1C[NH+](CC(F)(F)F)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F

0.009

8.045757

0.899703

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CC(=O)NC1C(OC2C(O)C(OC3C(O)C(COC4OC(CO)C(O)C(O)C4O)OC(O)C3NC(C)=O)OC(CO)C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C1O

129

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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF

NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1

0.0005

9.30103

1.563306

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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF

NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1

0.0005

9.30103

1.563306

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VQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSKNASCYFDIEWRDRRITLRASNGKFVTSKKNGQLAASVETAGDSELFLMKLINRPIIVFRGEHGFIGCRKVTGTLDANRSSYDVFQLEFNDGAYNIKDSTGKYWTVGSDSAVTSSGDTPVDFFFEFCDYNKVAIKVGGRYLKGDHAGVLKASAETVDPASLWEY

Cn1cc(NC(=O)c2cn(Cc3ccccc3)c(=O)c3ccccc23)cn1

29.299999

4.533133

-0.957255

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VQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSKNASCYFDIEWRDRRITLRASNGKFVTSKKNGQLAASVETAGDSELFLMKLINRPIIVFRGEHGFIGCRKVTGTLDANRSSYDVFQLEFNDGAYNIKDSTGKYWTVGSDSAVTSSGDTPVDFFFEFCDYNKVAIKVGGRYLKGDHAGVLKASAETVDPASLWEY

Cn1cc(NC(=O)c2cn(Cc3ccccc3)c(=O)c3ccccc23)cn1

29.299999

4.533133

-0.957255

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PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Cc1ccc(SC2OC(CO)C(O)C(n3cc(-c4ccccc4F)nn3)C2O)cc1

92

4.036212

-1.219954

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PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Cc1ccc(SC2OC(CO)C(O)C(n3cc(-c4ccccc4F)nn3)C2O)cc1

92

4.036212

-1.219954

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PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGVNTVNLSTMAAIVVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQPSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGTVNLSTMAAIVVAAAGVPVVKHGNRASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQILE

O=C(O)c1ccccc1Nc1cccc(Nc2ccccc2C(=O)O)c1C(=O)O

6.2

5.207608

-0.600692

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42520, 42522, 42523, 42524, 42525, 42526, 42528, 42531, 42533, 42535, 42537, 42540, 42542, 43009, 43021, 43023, 43024, 43026, 43027, 43028, 43029, 43031, 43032, 43034, 43035, 43036, 43037, 43038, 43040, 43043, 43045, 43047, 43049, 43052, 43054, 43536, 43538, 43539, 43540, 43541, 43543, 43544, 43546, 43547, 43548, 43549, 43550, 43552, 43555, 43557, 43559, 43561, 43564, 43566, 45591, 45592, 45594, 45595, 45596, 45597, 45598, 45600, 45603, 45605, 45612, 45614, 46081, 46096, 46100, 46101, 46103, 46104, 46106, 46107, 46108, 46109, 46110, 46112, 46115, 46117, 46119, 46121, 46124, 46126, 46615, 46616, 46618, 46619, 46620, 46621, 46622, 46624, 46627, 46629, 46638, 47105, 47119, 47120, 47122, 47123, 47124, 47125, 47127, 47128, 47130, 47131, 47132, 47133, 47134, 47136, 47139, 47141, 47143, 47145, 47148, 47150, 47642, 47643, 47644, 47645, 47646, 47648, 47653, 48155, 48156, 48157, 48660, 48661, 48663, 48664, 48666, 48667, 48668, 48669, 48670, 48672, 48675, 48677, 48679, 48681, 48684, 48686, 49175, 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PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGVNTVNLSTMAAIVVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQPSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGTVNLSTMAAIVVAAAGVPVVKHGNRASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQILE

O=C(O)c1ccccc1Nc1cccc(Nc2ccccc2C(=O)O)c1C(=O)O

6.2

5.207608

-0.600692

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ESNEVLFGIASHFALEGAVTGIEPYGDGHINTTYLVTTDGPRYILQQMNTSIFPDTVNLMRNVELVTSTLKAQGKETLDIVPTTSGATWAEIDGGAWRVYKFIEHTVSYNLVPNPDVFREAGSAFGDFQNFLSEFDASQLTETIAHFHDTPHRFEDFKAALAADKLGRAAACQPEIDFYLSHADQYAVVMDGLRDGSIPLRVTHNDTKLNNILMDATTGKARAIIDLDTIMPGSMLFDFGDSIRFGASTALEDEKDLSKVHFSTELFRAYTEGFVGELRGSITAREAELLPFSGNLLTMECGMRFLADYLEGDIYFATKYPEHNLVRTRTQIKLVQEMEQKASETRAIVADIMEA

CC(=O)NC1C(O)OC(CO)C(O)C1O

24.700001

4.607303

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MSGRVGDLSPRQKEALAKFRENVQDVLPALPNPDDYFLLRWLRARSFDLQKSEAMLRKHVEFRKQKDIDNIISWQPPEVIQQYLSGGMCGYDLDGCPVWYDIIGPLDAKGLLFSASKQDLLRTKMRECELLLQECAHQTTKLGRKVETITIIYDCEGLGLKHLWKPAVEAYGEFLCMFEENYPETLKRLFVVKAPKLFPVAYNLIKPFLSEDTRKKIMVLGANWKEVLLKHISPDQVPVEYGGTMTDPDGNPKCKSKINYGGDIPRKYYVRDQV

CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C

40.099998

4.396856

-1.029298

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MSGRVGDLSPRQKEALAKFRENVQDVLPALPNPDDYFLLRWLRARSFDLQKSEAMLRKHVEFRKQKDIDNIISWQPPEVIQQYLSGGMCGYDLDGCPVWYDIIGPLDAKGLLFSASKQDLLRTKMRECELLLQECAHQTTKLGRKVETITIIYDCEGLGLKHLWKPAVEAYGEFLCMFEENYPETLKRLFVVKAPKLFPVAYNLIKPFLSEDTRKKIMVLGANWKEVLLKHISPDQVPVEYGGTMTDPDGNPKCKSKINYGGDIPRKYYVRDQV

CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C

40.099998

4.396856

-1.029298

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EMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFELDDLPKEKLKELIFEETARFQPGYRS

O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1

0.0003

9.522879

1.680587

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SNAASGGRALRVLVDMDGVLADFEGGFLRKFRARFPDQPFIALEDRRGFWVSEQYGRLRPGLSEKAISIWESKNFFFELEPLPGAVEAVKEMASLQNTDVFICTSPIKMFKYCPYEKYAWVEKYFGPDFLEQIVLTRDKTVVSADLLIDDRPDITGAEPTPSWEHVLFTACHNQHLQLQPPRRRLHSWADDWKAILDSKRPSNAASGGRALRVLVDMDGVLADFEGGFLRKFRARFPDQPFIALEDRRGFWVSEQYGRLRPGLSEKAISIWESKNFFFELEPLPGAVEAVKEMASLQNTDVFICTSPIKMFKYCPYEKYAWVEKYFGPDFLEQIVLTRDKTVVSADLLIDDRPDITGAEPTPSWEHVLFTACHNQHLQLQPPRRRLHSWADDWKAILDSKRP

O=c1[nH]c(=O)n(C2CC3OC(c4ccccc4)(P(=O)(O)O)OCC3O2)cc1/C=C/P(=O)(O)O

0.128

6.89279

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0.009

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MKAETKSYKMDDGKTVDIPKDPKRIAVVAPTYAGGLKKLGANIVAVNQQVDQSKVLKDKFKGVTKIGDGDVEKVAKEKPDLIIVYSTDKDIKKYQKVAPTVVVDYNKHKYLEQQEMLGKIVGKEDKVKAWKKDWEETTAKDGKEIKKAIGQDATVSLFDEFDKKLYTYGDNWGRGGEVLYQAFGLKMQPEQQKLTAKAGWAEVKQEEIEKYAGDYIVSTSEGKPTPGYESTNMWKNLKATKEGHIVKVDAGTYWYNDPYTLDFMRKDLKEKLIKAAK

CC(=O)N(O)CCCC1NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O

0.009

8.045757

0.899703

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QAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTF

O=[N+]([O-])c1cccc(CNc2nc(C(F)(F)F)nc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc23)c1

0.0063

8.20066

0.981592

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QAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTF

O=[N+]([O-])c1cccc(CNc2nc(C(F)(F)F)nc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc23)c1

0.0063

8.20066

0.981592

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38421, 38423, 38426, 38428, 38430, 38431, 38433, 38434, 38457, 38461, 38913, 38915, 38917, 38919, 38921, 38922, 38923, 38924, 38926, 38927, 38928, 38930, 38931, 38933, 38935, 38938, 38940, 38942, 38943, 38945, 38946, 38947, 38968, 38969, 38973, 39425, 39427, 39429, 39431, 39433, 39434, 39435, 39436, 39438, 39439, 39440, 39442, 39443, 39445, 39447, 39450, 39452, 39454, 39455, 39457, 39458, 39459, 39462, 39464, 39465, 39466, 39468, 39470, 39471, 39474, 39477, 39480, 39481, 39485, 39937, 39939, 39941, 39943, 39945, 39946, 39947, 39948, 39950, 39951, 39952, 39954, 39955, 39957, 39959, 39962, 39964, 39966, 39967, 39969, 39970, 39971, 39974, 39989, 39992, 39993, 39997, 40449, 40451, 40453, 40455, 40457, 40458, 40459, 40460, 40462, 40463, 40464, 40466, 40467, 40469, 40471, 40474, 40476, 40478, 40479, 40481, 40482, 40483, 40504, 40505, 40509, 40961, 40963, 40965, 40967, 40969, 40971, 40972, 40974, 40975, 40976, 40978, 40979, 40981, 40983, 40986, 40988, 40990, 40991, 40993, 40994, 40995, 40998, 41000, 41002, 41013, 41016, 41017, 41021, 41473, 41475, 41477, 41479, 41484, 41486, 41487, 41488, 41490, 41491, 41493, 41495, 41498, 41500, 41502, 41503, 41505, 41506, 41528, 41529, 41533, 41985, 41987, 41991, 41998, 42000, 42002, 42003, 42005, 42007, 42010, 42012, 42014, 42015, 42045, 42514, 42515, 42517, 42519, 42522, 42524, 42526, 45594, 46081, 46092, 46094, 46095, 46096, 46098, 46099, 46101, 46103, 46106, 46108, 46110, 46141, 46593, 46595, 46599, 46604, 46606, 46607, 46608, 46610, 46611, 46613, 46615, 46618, 46620, 46622, 46623, 46625, 46626, 46627, 46648, 46649, 46653, 47105, 47107, 47109, 47111, 47113, 47114, 47115, 47116, 47118, 47119, 47120, 47122, 47123, 47125, 47127, 47130, 47132, 47134, 47135, 47137, 47138, 47139, 47142, 47144, 47145, 47157, 47160, 47161, 47165, 47617, 47619, 47621, 47623, 47625, 47626, 47627, 47628, 47630, 47631, 47632, 47634, 47635, 47637, 47639, 47642, 47644, 47646, 47647, 47649, 47650, 47651, 47654, 47656, 47657, 47669, 47672, 47673, 47677, 48129, 48131, 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YDNREIVMKYIHYKLSQRGYEWDSEVVHLTLRQAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP

C[NH+](C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NS(=O)(=O)c3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-]

0.014

7.853872

0.798262

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YDNREIVMKYIHYKLSQRGYEWDSEVVHLTLRQAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP

C[NH+](C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NS(=O)(=O)c3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-]

0.014

7.853872

0.798262

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PMTLGYWNIRGLAHSIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGTHKITQSNAILRYIARKHNLCGESEKEQIREDILENQFMDSRMQLAKLCYDPDFEKLKPEYLQALPEMLKLYSQFLGKQPWFLGDKITFVDFIAYDVLERNQVFEPSCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFTKMAVWGNKPMTLGYWNIRGLAHSIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGTHKITQSNAILRYIARKHNLCGESEKEQIREDILENQFMDSRMQLAKLCYDPDFEKLKPEYLQALPEMLKLYSQFLGKQPWFLGDKITFVDFIAYDVLERNQVFEPSCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFTKMAVWGN

[NH3+]C(CCC(=O)NC(CSC1(SCCCCCCO)C=CC([N+](=O)[O-])c2nonc21)C(=O)NCC(=O)O)C(=O)O

0.01

8

0.875513

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KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR

N#CC(Cc1nc2nc(NC3CCCCC3)nc(N)n2n1)C(N)=O

0.17

6.769551

0.225033

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84995, 84996, 84998, 84999, 85001, 85002, 85004, 85005, 85007, 85008, 85010, 85011, 85017, 85018, 85020, 85022, 85024, 85027, 85029, 85032, 85505, 85507, 85508, 85510, 85511, 85513, 85514, 85516, 85517, 85519, 85520, 85529, 85530, 85532, 85534, 85536, 85539, 85541, 85544, 86017, 86019, 86020, 86022, 86023, 86025, 86026, 86028, 86042, 86044, 86046, 86048, 86051, 86053, 86056, 86529, 86531, 86532, 86534, 86535, 86537, 86538, 86558, 86560, 86563, 86565, 86568, 87046, 87075, 87077, 87080, 92709, 93188, 93219, 93221, 93224, 93699, 93700, 93702, 93731, 93733, 93736, 94209, 94211, 94212, 94214, 94215, 94217, 94218, 94240, 94243, 94245, 94248, 94755, 94757, 95748, 95750, 95779, 95781, 95784, 104454, 104483, 104485, 104488, 106021, 108036, 108038, 108041, 108067, 108069, 110098, 110099, 114723, 114725, 115201, 115203, 115204, 115206, 115209, 115235, 115237, 115240, 115713, 115715, 115716, 115718, 115719, 115721, 115747, 115749, 115752, 116261, 116737, 116739, 116740, 116742, 116771, 116773, 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SNAMSGESARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGIRHEVININLKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMILELFSKVPSLVGSFIRSQNKEDYAGLKEEFRKEFTKLEEVLTNKKTTFFGGNSISMIDYLIWPWFERLEAMKLNECVDHTPKLKLWMAAMKEDPTVSALLTSEKDWQGFLELYLQNSPEACDYGLSNAMSGESARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGIRHEVININLKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMILELFSKVPSLVGSFIRSQNKEDYAGLKEEFRKEFTKLEEVLTNKKTTFFGGNSISMIDYLIWPWFERLEAMKLNECVDHTPKLKLWMAAMKEDPTVSALLTSEKDWQGFLELYLQNSPEACDYGL

CCC(=O)Nc1nc(-c2ccccc2)cs1

0.37

6.431798

0.046479

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NPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEF

CN(c1ccccc1)c1ccc2c(c1)CCCC2CNc1cnccc1C(=O)O

0.104

6.982966

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SQSDFVGQTVELGELRLRVRRVLAEGGFAFVYEAQDVGSGREYALKRLLSNEEEKNRAIIQEVCFMKKLSGHPNIVQFCSAASIGKEESDTGQAEFLLLTELCKGQLVEFLKKMESRGPLSCDTVLKIFYQTCRAVQHMHRQKPPIIHRDLKVENLLLSNQGTIKLCDFGSATTISHYPDYSWSAQRRALVEEEITRNTTPMYRTPEIIDLYSNFPIGEKQDIWALGCILYLLCFRQHPFEDGAKLRIVNGKYSIPPHDTQYTVFHSLIRAMLQVNPEERLSIAEVVHQLQEIAAARNVNPKSPITELLEQNQVQLQESGGGLVQPGGSLRLSCSASGFKFNDSYMSWVRRVPGKGLEWVAGIWEDSSAAHYRDSVKGRFTISRDNAKNMLYLQMSSLKSDDTGLYYCVRRGYSGDYRPINNPSSQGTQVTVSS

COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1

0.0154

7.812479

0.77638

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IIGGTESKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGVAQGIVSYGRSDAKPPAVFTRISHYRPWINQILQAN

CCO/N=C1/CN(C(=O)NC(CC)c2ccc(C(=O)O)cc2)C(=O)C(Cc2cc(Cl)ccc2OC)CN1

0.24

6.619789

0.145861

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NGSLSAAELTCGMIMCLARQIPQATASMKDGKWERKKFMGTELNGKTLGILGLGRIGREVATRMQSFGMKTIGYDPIISPEVSASFGVQQLPLEEIWPLCDFITVHTPLLPSTTGLLNDNTFAQCKKGVRVVNCARGGIVDEGALLRALQSGQCAGAALDVFTEEPPRDRALVDHENVISCPHLGASTKEAQSRCGEEIAVQFVTPNGNSLSAAELTCGMIMCLARQIPQATASMKDGKWERKKFMGTELNGKTLGILGLGRIGREVATRMQSFGMKTIGYDPIISPEVSASFGVQQLPLEEIWPLCDFITVHTPLLPSTTGLLNDNTFAQCKKGVRVVNCARGGIVDEGALLRALQSGQCAGAALDVFTEEPPRDRALVDHENVISCPHLGASTKEAQSRCGEEIAVQFVDMV

Cc1cc2c(cc(C(=O)NC(CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl

0.003

8.522879

1.151934

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GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE

COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)C2CCC(=O)C3CCCCC32)c2cccc(OCC[NH+]3CCOCC3)c2)cc1OC

0.23

6.638272

0.155632

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LSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLNLVVVPMADLINHSAGVTTEDHAYEVYLFSLKSPLSVKAGEQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILENLY

C[NH+](CCC([NH3+])C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O

1,000

3

-1.76775

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GPLPPGWEIRNTATGRVYFVDHNNRTTQFTDPRLSAN

CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O

4.5

5.346787

-0.527115

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APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ

O=C(Cc1cccs1)NC(B(O)O)c1ccccc1

0.035

7.455932

0.58789

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TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMANTPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMANTPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMANTPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMANTPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN

[NH3+]CCC[NH+]1CC[NH+](CCCNC(=O)c2cc(OC3OC(CO)C(O)C(O)C3O)cc([N+](=O)[O-])c2)CC1

320

3.49485

-1.506146

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SVLSGGELDKWEKIRLRPGGKKQYKLKHIVWASRELERFAVNPGLLETSEGCRQILGQLQPSLQTGSEELRSLYNTIAVLYCVHQRIDVKDTKEALDKIEEEQNK

COc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)O)c3)cc2)cc1

3.4

5.468521

-0.46276

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RLIYTAGGYFRQSLSYLEAYNPSDGTWLDLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTLERLIYTAGGYFRQSLSYLEAYNPSDGTWLDLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTLGRLIYTAGGYFRQSLSYLEAYNPSDGTWLDLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTLE

Cc1cccc2c1CCN(C(=O)C1CCCCC1C(=O)O)C2CN1Cc2ccccc2C1=O

0.75

6.124939

-0.115743

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SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLEAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKKNVVPLSDLLLEMLDAHRKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLEAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKKNVVPLSDLLLEMLDAHR

CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1

2.42

5.616185

-0.384697

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SGSSEQELAAIVRDLGCGPYFLGTHDKRFPGFLAGNKLACAIVNTAGRETGGVHWLAFGWNPRSRTCYMFDPFGFSDRRLKQIYSFEYEAMLRRSALALSPDRCLSLEQSTQTVQGPDSAACGLFCCMFLHAFVHWPDRPMDGNPTMNLLTGVPNGMLQSPQVLPTLRRNQEKLYRFLAHHSPYFRSHRAAIEHATAFDKMKQL

CCC(C)C(NC(=O)C(c1cc(Cl)cc(Cl)c1)[NH+](C)C)C(=O)NCc1ccnc(C=N)n1

0.06

7.221849

0.464141

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GNSYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVITEYCCYGDLLNFLRRKAEADLDPLELRDLLHFSSQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMSNYIVKGNARLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFLQEQ

Nc1ncc(-c2ccc(C(=O)N3CCCC3C[NH+]3CCCC3)cc2)nc1NCc1c(Cl)cccc1Cl

0.04

7.39794

0.557232

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RKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLPHHHHHSRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP

CC(C)Cn1c(C[NH3+])c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O

0.24

6.619789

0.145861

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KPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC

CCC(NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(C)=O)C(C)O)C(=O)O

0.13

6.886056

0.286624

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EVANPEHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATKSKNRFVV

CNc1nc(=O)c2c(nc(-c3ccc(P(=O)(O)O)cc3)n2CCOc2ccc(Cl)cc2)[nH]1

0.095

7.022276

0.358637

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ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLAVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLD

O=C(c1ccccc1)N1CCCCC1

1,534

2.814175

-1.865987

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GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK

CCc1ccccc1-c1c(Cl)cc(C[NH3+])cc1Cl

6.5

5.187087

-0.611541

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GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK

CCc1ccccc1-c1c(Cl)cc(C[NH3+])cc1Cl

6.5

5.187087

-0.611541

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REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGT

CC([NH3+])C(=O)O

0.512

6.29073

-0.028097

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REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGT

CC([NH3+])C(=O)O

0.512

6.29073

-0.028097

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PFLELDTNLPANRVPAGLEKRLCAAAASILGKPADRVNVTVRPGLAMALSGSTEPCAQLSISSIGVVGTAEDNRSHSAHFFEFLTKELALGQDRILIRFFPLESWQIGKIGTVPFLELDTNLPANRVPAGLEKRLCAAAASILGKPADRVNVTVRPGLAMALSGSTEPCAQLSISSIGVVGTAEDNRSHSAHFFEFLTKELALGQDRILIRFFPLESWQIGKIGTVPFLELDTNLPANRVPAGLEKRLCAAAASILGKPADRVNVTVRPGLAMALSGSTEPCAQLSISSIGVVGTAEDNRSHSAHFFEFLTKELALGQDRILIRFFPLESWQIGKIGTV

O=C(O)c1cccc(-c2cc(C(=O)O)ncc2C(=O)O)c1

33

4.481486

-0.984558

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Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1

4.39

5.357535

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APADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQ

[NH3+]CC[NH+]1CCCC(NC(=O)N2CCC(NS(=O)(=O)O)C2CO)CC1

0.6

6.221849

-0.064511

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VWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDGGNDTETFRPGGGDMRDNWRSELYKYKVVEIKVWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDGGNDTETFRPGGGDMRDNWRSELYKYKVVEIK

CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)[NH2+]1

4.1

5.387216

-0.505742

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SAKVRLKKLEQLLLDGPWRNESALSVETLLDVLVCLYTECSHSALRRDKYVAEFLEWAKPFTQLVKEMQLHREDFEIIKVIGRGAFGEVAVVKMKNTERIYAMKILNKWEMLKRAETACFREERDVLVNGDCQWITALHYAFQDENHLYLVMDYYVGGDLLTLLSKFEDKLPEDMARFYIGEMVLAIDSIHQLHYVHRDIKPDNVLLDVNGHIRLADFGSCLKMNDDGTVQSSVAVGTPDYISPEILQAMEDGMGKYGPECDWWSLGVCMYEMLYGETPFYAESLVETYGKIMNHEERFQFPSHVTDVSEEAKDLIQRLICSRERRLGQNGIEDFKKHAFFEGLNWENIRNLEAPYIPDVSSPSDTSNFDVSGLHLPFIGFTFTTESCFSDRGSLSAKVRLKKLEQLLLDGPWRNESALSVETLLDVLVCLYTECSHSALRRDKYVAEFLEWAKPFTQLVKEMQLHREDFEIIKVIGRGAFGEVAVVKMKNTERIYAMKILNKWEMLKRAETACFREERDVLVNGDCQWITALHYAFQDENHLYLVMDYYVGGDLLTLLSKFEDKLPEDMARFYIGEMVLAIDSIHQLHYVHRDIKPDNVLLDVNGHIRLADFGSCLKMNDDGTVQSSVAVGTPDYISPEILQAMEDGMGKYGPECDWWSLGVCMYEMLYGETPFYAESLVETYGKIMNHEERFQFPSHVTDVSEEAKDLIQRLICSRERRLGQNGIEDFKKHAFFEGLNWENIRNLEAPYIPDVSSPSDTSNFDFSGLHLPFIGFTFTTESCFSDRGSL

O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1

1.92

5.716699

-0.33156

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205836, 205837, 205838, 205840, 206860, 206861, 206862, 206864, 206865, 210441, 210443, 210444, 210445, 210446, 210448, 210449, 210450, 210452 ]

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C

0.0015

8.823909

1.311074

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ALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVS

CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(=N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O

107

3.970616

-1.254631

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Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1

115

3.939302

-1.271185

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Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1

115

3.939302

-1.271185

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98330, 98331, 98334, 98337, 98339, 98341, 98343, 98345, 98347, 98349, 98817, 98818, 98820, 98821, 98822, 98824, 98825, 98827, 98828, 98829, 98831, 98832, 98833, 98834, 98837, 98840, 98842, 98843, 98846, 98849, 98851, 98853, 98855, 98857, 98859, 98861, 99329, 99330, 99332, 99333, 99334, 99336, 99337, 99339, 99340, 99341, 99343, 99344, 99345, 99346, 99349, 99352, 99354, 99365, 99367, 99369, 99371, 99373, 99841, 99842, 99844, 99845, 99846, 99848, 99849, 99851, 99852, 99853, 99855, 99856, 99857, 99858, 99861, 99864, 99866, 99867, 99877, 99879, 99881, 99883, 99885, 100353, 100354, 100356, 100357, 100358, 100360, 100361, 100363, 100364, 100365, 100367, 100368, 100369, 100370, 100373, 100376, 100378, 100379, 100382, 100385, 100387, 100389, 100391, 100393, 100395, 100397, 100865, 100866, 100868, 100869, 100870, 100877, 100879, 100880, 100881, 100882, 100885, 100888, 100890, 100901, 100903, 100905, 100907, 100909, 101377, 101378, 101380, 101381, 101382, 101393, 101397, 101400, 101415, 101417, 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SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSSRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFS

CS(=O)(=O)c1cccc(-c2cc(N3CC([NH3+])C(c4cc(F)c(F)cc4F)C3)ncn2)c1

0.0034

8.468521

1.123198

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365613, 365615, 367144, 367146, 367148 ]

SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSSRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFS

CS(=O)(=O)c1cccc(-c2cc(N3CC([NH3+])C(c4cc(F)c(F)cc4F)C3)ncn2)c1

0.0034

8.468521

1.123198

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365613, 365615, 367144, 367146, 367148 ]

HVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSNSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDVKSGLQIKKNAIIDDYKVTSVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSYVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSNSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSVAPEVLEKYDKSCDMWSLGVIMYILLCGYPPFYSNHPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSYVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSNSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSYVAPEVLGPEKYDKSCDMWSLGVIMYILLCGYPPFYSNHGLAISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSYVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSNPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLHVKSGLQIKKNAIIDDYKVTSVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSYVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSNSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSYVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSNSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSYVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSNSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSYVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSNSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKE

CCOc1ccc(Nc2c(C)c(NC3CCC[NH2+]C3)nc3ccnn23)cc1

0.126

6.89963

0.293799

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VKKIGITQLVEHPALDATRTGFVKALEKNGFKDGENIDIDFQNAQNDMPTTQSIASKFASDKKDLIFAISTPSAQAAFNATKDIPILITAVSDPVAAGLVKTLEKPGTNVSGTSDFVSVDKGLELLKIFAPKAKTIGVMYNTSEVNSKVQVDALKEYASKNGFKVVEKGITTSNEVNQGISSLVGKIDVLYVPTDNLVASSMPIVSKIATENKIPVIAAESGPVEKGALACQGINYEKLGYKTGEMAVKILNGESVSDMPVATSDDTDIIVNEDILKALGMEKPSNENISYVKTK

[NH3+]C(Cc1ccc(O)cc1)C(=O)O

94

4.026872

-1.224891

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VKKIGITQLVEHPALDATRTGFVKALEKNGFKDGENIDIDFQNAQNDMPTTQSIASKFASDKKDLIFAISTPSAQAAFNATKDIPILITAVSDPVAAGLVKTLEKPGTNVSGTSDFVSVDKGLELLKIFAPKAKTIGVMYNTSEVNSKVQVDALKEYASKNGFKVVEKGITTSNEVNQGISSLVGKIDVLYVPTDNLVASSMPIVSKIATENKIPVIAAESGPVEKGALACQGINYEKLGYKTGEMAVKILNGESVSDMPVATSDDTDIIVNEDILKALGMEKPSNENISYVKTK

[NH3+]C(Cc1ccc(O)cc1)C(=O)O

94

4.026872

-1.224891

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RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIP

Cn1cc(C2CC3CSC(=N)NC3(c3ccc(F)cc3F)CO2)cn1

0.052

7.283997

0.496996

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PNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARYLTENTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKLPNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARYLTENTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL

COc1cccc(-c2ccc(C(=O)NC3CC[NH+](CC(F)(F)F)CC3)cn2)c1

0.012

7.920819

0.833654

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PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEENLPGWKPKIGGIGGFIKVRQYDQIPVEIGHKAIGTVLVGPTPVNIIGRNLLTQIGTLNFGGGGPQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEENLPGWKPKIGGIGFIKVRQYDQIPVEIGHKAIGTVLVGPTPVNIIGRNLLTQIGTLNF

CCCCC(C[NH2+]C(CCCC)C(O)[NH2+]C(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC

1.57

5.804101

-0.285355

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APEREFIKSLMAIGKRLATLPTKEQKTQRLISELSLLNHKLPARVWLPTAGFDHHVVRVPHTQAVVLNSKDKAPYLIYVEVLECENFDTTSVPARIPENEPWQEKVRRIREGSPYGHLPNWRLLSVIVKCGDDLRQELLAFQVLKQLQSIWEQERVPLWIKPYKILVISADSGMIEPVVNAVSIHQVKKQSQLSLLDYFLQEHGSYTTEAFLSAQRNFVQSCAGYCLVCYLLQVKDRHNGNILLDAEGHIIHIDFGFILSSTSAFKLTTEFVDVMGGLDGDMFNYYKMLMLQGLIAARKHMDKVVQIVEIMQQGSQLPCFHGSSTIRNLKERFHMSMTEEQLQLLVEQMVDGSM

COc1ccc(NC(=O)N2CCN(c3nc(N)nc4c3cnn4C)C(C)C2)c(C)c1

0.011

7.958607

0.853631

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Cc1cncc(-c2ccc(NC3CC4CCC([NH2+]4)C3CCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1

0.25

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0.136488

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PVEEYLVHALQGSVSSGQAHSLASLAKTWSDNEGVLLTEKLKPVDYEYREEVHWMTHQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACAGLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYYLGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLQSLLTGDYIPGTETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQYFRGPLCLKIASEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRRKVGKALQEVGGLKSPWKGEYKEPR

CNC(=O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC(C)(O)c3cc(C)on3)cc1-2

0.014

7.853872

0.798262

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171547, 171549, 171583 ]

QTGYLTIGQRYQAEINDLENLGEMGQVWKMRFRKTGHVIAVKQMRRSGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAEKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDERGQIKLCDFGISGRAAYMAPERIDPIRADVWSLGISLVELATGQFPYKNCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNKLLEHSFIKRYETLEVDVASWFKDVMAKT

CCC(=O)N1CCCC(n2nc(-c3ccc(O)cc3)c3c(N)ncnc32)C1

0.0086

8.065501

0.91014

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QEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDKKAVNSNTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPIDQVNLLQLATYTSGNLALQFPDEVQTDQQVLTFFKDWKPKNPIGEYRQYSNPSIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAFGYNQENQPIRVNPGPLDAPAYGVKSTLPDMLSFIHANLNPQKYPTDIQRAINETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTAISKEPSVKMYHKTGSTSGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAYVVLNAIK

O=C(Cc1cccs1)NC(Cc1cccc(C(=O)O)c1)B(O)O

0.053

7.275724

0.492623

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RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE

O=C(NCCOc1ccccc1)c1nc(C2CCCN2C(=O)COc2ccccc2F)[nH]c(=O)c1O

0.44

6.356547

0.006697

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DDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLDEIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLD

CCC(NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1

0.024

7.619789

0.674513

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SQSNRELVVDFLSYKLSQKGYSWSQFSESEAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGSQSNRELVVDFLSYKLSQKGYSWSQFSESEAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG

O=C(O)c1ccc(-c2ccc(F)cc2)c([SH](=O)=O)c1

99.199997

4.003489

-1.237253

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SQVLKIRRPDDWHLHLRDGDMLKTVVPYTSEIYGRAIVMPNLAPPVTTVEAAVAYRQRILDAVPAGHDFTPLMTCYLTDSLDPNELERGFNEGVFTAALYPANATTNSSHGVTSVDAIMPVLERMEKIGMPLLVHGEVTHADIDIFDREARFIESVMEPLRQRLTALKVVFEHITTKDAADYVRDGNERLAATITPQHLMFNRNHMLVGGVRPHLYCLPILKRNIHQQALRELVASGFNRVFLGTDSAPHARHRKESSCGCAGCFNAPTALGSYATVFEEMNALQHFEAFCSVNGPQFYGLPVNDTFIELVREEQQVAESIALTDDTLVPFLAGETVRWSVKSQVLKIRRPDDWHLHLRDGDMLKTVVPYTSEIYGRAIVMPNLAPPVTTVEAAVAYRQRILDAVPAGHDFTPLMTCYLTDSLDPNELERGFNEGVFTAALYPANGVTSVDAIMPVLERMEKIGMPLLVHGEVTHADIDIFDREARFIESVMEPLRQRLTALKVVFEHITTKDAADYVRDGNERLAATITPQHLMFNRNHMLVGGVRPHLYCLPILKRNIHQQALRELVASGFNRVFLGTDSAPHARHRKESSCGCAGCFNAPTALGSYATVFEEMNALQHFEAFCSVNGPQFYGLPVNDTFIELVREEQQVAESIALTDDTLVPFLAGETVRWSVK

O=C(O)c1[nH]c(=O)[nH]c(=O)c1F

31.799999

4.497573

-0.976054

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NITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIAKVKLIKQELDKYKNAVTELQLLMQFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPILNSISNIETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFIRKSDEL

O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1

0.011

7.958607

0.853631

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MAMLTKFESRSSRAKGVAFHPTQPWILTSLHNGRIQLWDYRMGTLLDRFDGHDGPVRGIAFHPTQPIFVSGGDDYKVNVWNYKSRKLLFSLCGHMDYVRVCTFHHEYPWILSCSDDQTIRIWNWQSRNCIAILTGHSHYVMCAAFHPSEDLIVSASLDQTVRVWDISGLRMKNAADAIVKFVLEGHDRGVNWCAFHPTLPLILSAGDDRLVKLWRMTASKAWEVDTCRGHFNNVSCCLFHPHQELILSASEDKTIRVWDLNRRTAVQTFRRANDRFWFITVHPKLNLFAAAHDSGVMVFKLE

CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)O

64.5

4.19044

-1.13842

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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE

O=c1cc(-c2ccc(F)cc2)oc2ccccc12

0.7

6.154902

-0.099903

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NC(=O)CCC([NH3+])C(=O)O

2,400

2.619789

-1.968749

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C[N+](C)(C)CCOP(=O)(O)O

4,100

2.387216

-2.091699

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KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHA

COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O

0.0059

8.229148

0.996653

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104483, 104485, 104488, 110105 ]

TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICDIQEESDPSSINGGIVVAMTGKDCVAIACDLRLGSQSLGVSNKFEKIFHYGHVFLGITGLATDVTTLNEMFRYKTNLYKLKEERAIEPETFTQLVSSSLYERRFGPYFVGPVVAGINSKSGKPFIAGFDLIGCIDEAKDFIVSGTASDQLFGMCESLYEPNLEPEDLFETISQALLNAADRDALSGWGAVVYIIKKDEVVKRYLKMRQDQFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNIVMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQHLLYGKRFFPYYVHTIIAGLDEDGKGAVYSFDPVGSYEREQCRAGGAAASLIMPFLDNQVNFKNQYEPGTNGKVKKPLKYLSVEEVIKLVRDSFTSATERHIQVGDGLEILIVTKDGVRKEFYELKRD

CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O

3.12

5.505846

-0.443028

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