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
GSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIVGLVPRGSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV
CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CC[NH2+]CC3)ccc12
0.33
6.481486
0.072747
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RDYEIQRERIELGRIGEGQFGDVHQGIYMSPENPAMAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKFSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSATDCVKLGDFGLSRYMLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEK
CNC(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCOCC3)cc2OC)n1
0.32
6.49485
0.079812
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TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSNSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)cc1
11
4.958607
-0.732327
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QCQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAYVSSHSS
CC(C)(C)c1ccc(C(=O)CC2CCC(O)C3C(O)C(O)C[NH+]23)cc1
0.0027
8.568636
1.176124
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437275, 437787 ]
QCQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAYVSSHSS
CC(C)(C)c1ccc(C(=O)CC2CCC(O)C3C(O)C(O)C[NH+]23)cc1
0.0027
8.568636
1.176124
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437275, 437787 ]
RKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLPRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+]
0.0022
8.657578
1.223143
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Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+]
0.0022
8.657578
1.223143
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MEKTELIQKAKLAEQAERYDDMATCMKAVTEQGAELSNEERNLLSVAYKNVVGGRRSAWRVISSIEQKTDTSDKKLQLIKDYREKVESELRSICTTVLELLDKYLIANATNPESKVFYLKMKGDYFRYLAEVACGDDRKQTIDNSQGAYQEAFDISKKEMQPTHPIRLGLALNFSVFYYEILNNPELACTLAKTAFDEAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTSMEKTELIQKAKLAEQAERYDDMATCMKAVTEQGAELSNEERNLLSVAYKNVVGGRRSAWRVISSIEQKTDTSDKKLQLIKDYREKVESELRSICTTVLELLDKYLIANATNPESKVFYLKMKGDYFRYLAEVACGDDRKQTIDNSQGAYQEAFDISKKEMQPTHPIRLGLALNFSVFYYEILNNPELACTLAKTAFDEAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTS
CC(C)CC(NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(C)OP(=O)(O)O)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCC[NH3+])C(=O)O)C(C)C
5.5
5.259637
-0.573187
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O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-c2cccnc2)ccn1
0.0125
7.90309
0.824281
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SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARISKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI
COCCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cnc1N
0.022
7.657578
0.69449
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
CSCC(NC(=O)COc1cccc2cnccc12)C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSCC1C(=O)NC(C)(C)C
0.000006
11.259637
2.598728
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
CSCC(NC(=O)COc1cccc2cnccc12)C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSCC1C(=O)NC(C)(C)C
0.000006
11.259637
2.598728
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OCC1C[NH2+]CC(OC2OC(CO)C(O)C(O)C2O)C1O
1
6
-0.181792
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OCC1C[NH2+]CC(OC2OC(CO)C(O)C(O)C2O)C1O
1
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-0.181792
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MSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNAYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAEN
N#Cc1cnn2c(Nc3ccccc3)nc(NCC3CCCCC3)nc12
0.008
8.09691
0.926745
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MSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNAYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAEN
N#Cc1cnn2c(Nc3ccccc3)nc(NCC3CCCCC3)nc12
0.008
8.09691
0.926745
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OCC1C(O)C(O)C(O)c2nccn21
1.4
5.853872
-0.259043
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OCC1C(O)C(O)C(O)c2nccn21
1.4
5.853872
-0.259043
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COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
0.001
9
1.404165
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VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELLREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW
COc1ccccc1-n1c(SCC(=O)Nc2ccc3nccnc3c2)nc2c(c1=O)CCCC2
0.034
7.468521
0.594545
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REDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSAFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLS
Nc1ccc2c(c1)C(c1ccccc1)N(CCCCCCc1cn(CCNc3c4ccccc4nc4ccccc34)nn1)c1cc(N)ccc1-2
0
14.387217
4.252131
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ADCGLRPLFEKKSLEDKTERELLESYIIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C[NH3+])C(=O)N1CC=CC1C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)O
0.0035
8.455932
1.116542
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MKMLLIHSDYLEFEAKEKTKIAEETENLKGKLDECLACFIAVEREDENNPEGTAIGAVEEIEKVANQLKVNNIVVYPYAHLSSDLSSPETAVKVLKDIESILKERGYNVLRAPFGWYKAFKISCKGHPLSELSRKIVAMKMLLIHSDYLEFEAKEKTKIAEETENLKGKLDECLACFIAVEREDENNPEGTAIGAVEEIEKVANQLKVNNIVVYPYAHLSSDLSSPETAVKVLKDIESILKERGYNVLRAPFGWYKAFKISCKGHPLSELSRKIVAK
Nc1ncnc2c1ncn2C1OC(CO)C(NC(=O)C([NH3+])CO)C1O
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3.621239
-1.43933
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MKMLLIHSDYLEFEAKEKTKIAEETENLKGKLDECLACFIAVEREDENNPEGTAIGAVEEIEKVANQLKVNNIVVYPYAHLSSDLSSPETAVKVLKDIESILKERGYNVLRAPFGWYKAFKISCKGHPLSELSRKIVAMKMLLIHSDYLEFEAKEKTKIAEETENLKGKLDECLACFIAVEREDENNPEGTAIGAVEEIEKVANQLKVNNIVVYPYAHLSSDLSSPETAVKVLKDIESILKERGYNVLRAPFGWYKAFKISCKGHPLSELSRKIVAK
Nc1ncnc2c1ncn2C1OC(CO)C(NC(=O)C([NH3+])CO)C1O
239.199997
3.621239
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TEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKG
COc1ccc(OCCN2CC(C(O)CO)C3CCCC(C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC
0.016
7.79588
0.767604
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TEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKG
COc1ccc(OCCN2CC(C(O)CO)C3CCCC(C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC
0.016
7.79588
0.767604
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SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
CC(=O)N1c2ccc(-c3ccc(C[NH+]4CCCCC4)cc3)cc2C(Nc2ccccc2)CC1C
0.0064
8.19382
0.977976
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SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
CC(=O)N1c2ccc(-c3ccc(C[NH+]4CCCCC4)cc3)cc2C(Nc2ccccc2)CC1C
0.0064
8.19382
0.977976
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YISRYLTDFEPIQCLGRGGFGVVFEAKNKVDDCNYAIKRIRLPNRELAREKVMREVKALAKLEHPGIVRYFNAWLEAPKVYLYIQMQLCRKENLKDWMNGRCTIEERERSVCLHIFLQIAEAVEFLHSKGLMHRNLKPSNIFFTMDDVVKVGDFGLVTTKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQMERVRTLTDVRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIENAVFEDLDFPGKTV
Cc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1
0.006
8.221848
0.992794
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LNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEF
C[NH+]1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
2.06
5.686133
-0.347719
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NLIKQLQERGLVAQVTDEEALAERLAQGPIALYCGFDPTADSLHLGHLVPLLCLKRFQQAGHKPVALVGGATGLIGDPSFKAAERKLNTEETVQEWVDKIRKQVAPFLDFDCGENSAIAANNYDWFGNMNVLTFLRDIGKHFSVNQMINKEAVKQRLNREDQGISFTEFSYNLLQGYDFACLNKQYGVVLQIGGSDQWGNITSGIDLTRRLHQNQVFGLTVPLITKADGTKFGKTEGGAVWLDPKKTSPYKFYQFWINTADADVYRFLKFFTFMSIEEINALEEEPRAQYVLAEQVTRLVHGEEGLQAAKRITECLFSGSLSALSEADFEQLAQDGVPMVEMEKGADLMQALVDSELQPSRGQARKTIASNAITINGEKQSDPEYFFKEEERLFGRFTLLRRGKKNYCLICWKNLIKQLQERGLVAQVTDEEALAERLAQGPIALYCGFDPTADSLHLGHLVPLLCLKRFQQAGHKPVALVGGATGLIGDPSFKAAERKLNTEETVQEWVDKIRKQVAPFLDFDCGENSAIAANNYDWFGNMNVLTFLRDIGKHFSVNQMINKEAVKQRLNREDQGISFTEFSYNLLQGYDFACLNKQYGVVLQIGGSDQWGNITSGIDLTRRLHQNQVFGLTVPLITKADGTKFGKTAVWLDPKKTSPYKFYQFWINTADADVYRFLKFFTFMSIEEINALEEEDKNSGKAPRAQYVLAEQVTRLVHGEEGLQAAKRITECLFSGSLSALSEADFEQLAQDGVPMVEMEKGADLMQALVDSELQPSRGQARKTIASNAITINGEKQSDPEYFFKEEERLFGRFTLLRRGKKNYCLICWK
N=c1ccn(C2OC(COS(=O)(=O)NC(=O)C([NH3+])Cc3ccc(O)cc3)C(O)C2O)c(=O)[nH]1
1.484
5.828566
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CC1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)NC(=N)SCC12CCS(=O)(=O)CC2
2.09
5.679854
-0.351038
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GPHSMRYYETATSRRGLGEPRYTSVGYVDDKEFVRFDSDAENPRYEPQVPWMEQEGPEYWERITQVAKGQEQWFRVNLRTLLGYYNQSAGGTHTLQRMYGCDVGSDGRLLRGYEQFAYDGCDYIALNEDLRTWTAADMAAQITRRKWEQAGAAEYYRAYLEGECVEWLHRYLKNGQSVTQPDARVTVSEGASLQLRCKYSYSATPYLFWYVQYPRQGPQLLLKYYSGDPVVQGVNGFEAEFSKSNSSFHLRKASVHRSDSAVYFCAVSGFASALTFGSGTKVIVLEAAVTQSPRNKVAVTGEKVTLSCNQTNNHNNMYWYRQDTGHELRLIYYSYGAGSTEKGDIPDGYKASRPSQENFSLTLESATPSQTSVYFCASGGGGTLYFGAGTRLSVLS
CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)O
2
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32821, 32822, 32824, 32827, 32829, 32831, 32832, 32834, 32835, 32836, 32837, 32838, 32841, 32842, 32845, 32847, 32849, 32850, 32851, 32852, 32854, 32857, 32859, 32861, 32862, 32864, 32865, 32868, 32870, 32872, 32873, 32875, 32877, 32879, 32880, 32883, 32885, 32887, 32889, 32890, 32891, 32893, 32896, 33323, 33324, 33327, 33329, 33331, 33332, 33333, 33334, 33336, 33339, 33341, 33343, 33344, 33346, 33347, 33348, 33349, 33350, 33353, 33354, 33357, 33359, 33361, 33362, 33363, 33364, 33366, 33369, 33371, 33373, 33374, 33376, 33377, 33380, 33382, 33384, 33385, 33387, 33389, 33391, 33392, 33395, 33397, 33399, 33401, 33402, 33403, 33405, 33408, 33807, 33813, 33817, 33818, 33821, 33823, 33825, 33826, 33828, 33830, 33831, 33832, 33835, 33836, 33839, 33841, 33843, 33844, 33845, 33846, 33848, 33851, 33853, 33855, 33856, 33858, 33859, 33860, 33861, 33862, 33865, 33866, 33869, 33871, 33873, 33874, 33875, 33876, 33878, 33881, 33883, 33885, 33886, 33888, 33889, 33892, 33894, 33896, 33897, 33899, 33901, 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36383, 36385, 36392, 36395, 36396, 36399, 36401, 36403, 36404, 36405, 36406, 36408, 36411, 36413, 36415, 36416, 36418, 36419, 36420, 36421, 36422, 36425, 36426, 36429, 36431, 36433, 36434, 36435, 36436, 36438, 36441, 36443, 36445, 36446, 36448, 36449, 36452, 36454, 36456, 36457, 36459, 36461, 36463, 36464, 36467, 36469, 36480, 36482, 36485, 36865, 36866, 36868, 36870, 36871, 36873, 36874, 36877, 36879, 36881, 36882, 36885, 36887, 36889, 36890, 36893, 36895, 36897, 36898, 36900, 36901, 36902, 36903, 36904, 36907, 36908, 36911, 36913, 36915, 36916, 36917, 36918, 36920, 36923, 36925, 36927, 36928, 36930, 36931, 36932, 36933, 36934, 36937, 36938, 36941, 36943, 36945, 36946, 36947, 36948, 36950, 36953, 36955, 36957, 36958, 36960, 36961, 36964, 36966, 36968, 36969, 36971, 36973, 36975, 36994, 36997, 36999, 37377, 37378, 37380, 37382, 37383, 37385, 37386, 37389, 37391, 37393, 37394, 37397, 37399, 37401, 37402, 37405, 37407, 37409, 37410, 37412, 37413, 37414, 37415, 37416, 37419, 37420, 37423, 37425, 37427, 37428, 37429, 37430, 37432, 37435, 37437, 37439, 37440, 37442, 37443, 37444, 37445, 37446, 37449, 37450, 37453, 37455, 37457, 37458, 37459, 37460, 37462, 37465, 37467, 37469, 37470, 37472, 37473, 37476, 37478, 37480, 37481, 37483, 37485, 37487, 37488, 37491, 37506, 37509, 37511, 37889, 37890, 37892, 37894, 37895, 37897, 37898, 37901, 37903, 37905, 37906, 37909, 37911, 37913, 37914, 37917, 37919, 37921, 37922, 37924, 37927, 37928, 37931, 37932, 37935, 37937, 37939, 37940, 37941, 37942, 37944, 37947, 37949, 37951, 37952, 37954, 37955, 37956, 37957, 37958, 37961, 37962, 37965, 37967, 37969, 37970, 37971, 37972, 37974, 37977, 37979, 37981, 37982, 37984, 37985, 37988, 37990, 37992, 37993, 37995, 37997, 37999, 38000, 38003, 38005, 38018, 38021, 38023, 38401, 38402, 38404, 38406, 38407, 38409, 38410, 38413, 38415, 38417, 38418, 38421, 38423, 38425, 38426, 38429, 38431, 38433, 38443, 38444, 38447, 38449, 38451, 38452, 38453, 38454, 38456, 38459, 38461, 38463, 38464, 38466, 38467, 38468, 38469, 38470, 38473, 38474, 38477, 38489, 38493, 38494, 38509, 38530, 38533, 38535, 38913, 38914, 38916, 38918, 38919, 38921, 38922, 38925, 38927, 38929, 38930, 38933, 38935, 38937, 38938, 38941, 38943, 38945, 38946, 38948, 38949, 38950, 38951, 38952, 38955, 38956, 38959, 38961, 38963, 38964, 38965, 38966, 38968, 38971, 38973, 38975, 38976, 38978, 38979, 38980, 38981, 38982, 38985, 38986, 38989, 39006, 39042, 39045, 39047, 39425, 39426, 39428, 39430, 39431, 39433, 39434, 39437, 39439, 39441, 39442, 39445, 39447, 39449, 39450, 39453, 39455, 39457, 39458, 39460, 39461, 39462, 39463, 39464, 39467, 39468, 39471, 39473, 39475, 39476, 39477, 39478, 39480, 39483, 39485, 39487, 39488, 39490, 39491, 39492, 39493, 39494, 39497, 39498, 39501, 39503, 39505, 39506, 39507, 39508, 39510, 39513, 39515, 39517, 39518, 39520, 39554, 39557, 39559, 39937, 39938, 39940, 39942, 39943, 39945, 39946, 39949, 39951, 39953, 39954, 39957, 39959, 39961, 39962, 39965, 39967, 39969, 39970, 39976, 39979, 39980, 39983, 39985, 39987, 39988, 39989, 39990, 39992, 39995, 39997, 39999, 40000, 40002, 40003, 40004, 40005, 40006, 40066, 40069, 40071, 40449, 40450, 40452, 40454, 40455, 40457, 40458, 40461, 40463, 40465, 40466, 40469, 40471, 40473, 40474, 40477, 40479, 40481, 40491, 40492, 40495, 40497, 40499, 40500, 40501, 40502, 40512, 40514, 40515, 40516, 40517, 40518, 40578, 40581, 40583, 40961, 40962, 40964, 40966, 40967, 40969, 40970, 40973, 40975, 40977, 40978, 40981, 40983, 40985, 40986, 40989, 40991, 40993, 40994, 40996, 40997, 40998, 40999, 41000, 41003, 41004, 41007, 41009, 41011, 41012, 41013, 41014, 41016, 41019, 41021, 41023, 41024, 41026, 41027, 41028, 41029, 41030, 41090, 41093, 41095, 41473, 41474, 41476, 41478, 41479, 41481, 41482, 41485, 41487, 41489, 41490, 41493, 41495, 41497, 41498, 41501, 41503, 41505, 41506, 41508, 41512, 41515, 41516, 41519, 41521, 41523, 41524, 41525, 41526, 41528, 41538, 41539, 41540, 41541, 41542, 41602, 41605, 41607, 41985, 41986, 41988, 41990, 41991, 41993, 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47158, 47160, 47163, 47165, 47167, 47168, 47170, 47171, 47172, 47173, 47174, 47177, 47178, 47181, 47183, 47185, 47186, 47187, 47188, 47190, 47193, 47195, 47197, 47198, 47200, 47201, 47204, 47206, 47215, 47216, 47221, 47225, 47226, 47227, 47229, 47232, 47617, 47618, 47620, 47622, 47623, 47625, 47626, 47629, 47631, 47633, 47634, 47637, 47639, 47641, 47642, 47645, 47647, 47649, 47650, 47652, 47653, 47654, 47655, 47656, 47659, 47660, 47663, 47665, 47667, 47668, 47669, 47670, 47672, 47675, 47677, 47679, 47680, 47682, 47683, 47684, 47685, 47686, 47689, 47690, 47693, 47695, 47697, 47698, 47699, 47700, 47702, 47705, 47707, 47709, 47710, 47712, 47713, 47716, 47718, 47720, 47721, 47725, 47727, 47728, 47731, 47733, 47735, 47737, 47738, 47739, 47741, 47744, 47746, 47749, 47751, 48129, 48130, 48132, 48134, 48135, 48137, 48138, 48141, 48143, 48145, 48146, 48149, 48151, 48153, 48154, 48157, 48159, 48161, 48162, 48164, 48165, 48166, 48167, 48168, 48171, 48172, 48175, 48177, 48179, 48180, 48181, 48182, 48184, 48187, 48189, 48191, 48192, 48194, 48195, 48196, 48197, 48198, 48201, 48258, 48261, 48263, 48641, 48642, 48644, 48646, 48647, 48649, 48650, 48653, 48655, 48657, 48658, 48661, 48663, 48665, 48666, 48669, 48671, 48673, 48674, 48676, 48677, 48678, 48679, 48680, 48683, 48684, 48687, 48689, 48691, 48692, 48693, 48694, 48696, 48699, 48701, 48703, 48704, 48706, 48707, 48708, 48709, 48710, 48713, 48714, 48717, 48719, 48721, 48722, 48724, 48726, 48729, 48731, 48733, 48734, 48736, 48770, 48773, 48775, 49153, 49154, 49156, 49158, 49159, 49161, 49162, 49165, 49167, 49169, 49170, 49173, 49175, 49177, 49178, 49181, 49183, 49185, 49186, 49188, 49189, 49190, 49191, 49192, 49195, 49196, 49199, 49201, 49203, 49204, 49205, 49206, 49208, 49211, 49213, 49215, 49216, 49218, 49219, 49220, 49221, 49222, 49225, 49226, 49229, 49231, 49233, 49234, 49235, 49236, 49238, 49241, 49243, 49245, 49246, 49248, 49249, 49254, 49256, 49257, 49259, 49261, 49282, 49285, 49287, 49665, 49666, 49668, 49670, 49671, 49673, 49674, 49677, 49679, 49681, 49682, 49685, 49687, 49689, 49690, 49693, 49695, 49697, 49698, 49700, 49701, 49702, 49703, 49704, 49707, 49708, 49711, 49713, 49715, 49716, 49717, 49718, 49720, 49723, 49725, 49727, 49728, 49730, 49731, 49732, 49733, 49734, 49737, 49738, 49741, 49743, 49745, 49746, 49747, 49748, 49750, 49753, 49755, 49757, 49758, 49760, 49761, 49764, 49766, 49768, 49769, 49771, 49773, 49775, 49776, 49779, 49781, 49783, 49785, 49786, 49787, 49789, 49792, 49794, 49797, 49799, 50177, 50178, 50180, 50182, 50183, 50185, 50186, 50189, 50191, 50193, 50194, 50197, 50199, 50201, 50202, 50205, 50207, 50209, 50210, 50212, 50213, 50214, 50215, 50216, 50219, 50220, 50223, 50225, 50227, 50228, 50229, 50230, 50232, 50235, 50237, 50239, 50240, 50242, 50243, 50244, 50245, 50246, 50249, 50250, 50253, 50255, 50257, 50258, 50259, 50260, 50262, 50265, 50267, 50269, 50270, 50272, 50273, 50276, 50278, 50280, 50281, 50283, 50285, 50287, 50288, 50291, 50293, 50295, 50306, 50309, 50311, 50689, 50690, 50692, 50694, 50695, 50697, 50698, 50701, 50703, 50705, 50706, 50709, 50711, 50713, 50714, 50717, 50719, 50721, 50722, 50724, 50725, 50726, 50727, 50728, 50731, 50732, 50735, 50737, 50739, 50740, 50741, 50742, 50744, 50747, 50749, 50751, 50752, 50754, 50755, 50756, 50757, 50758, 50761, 50762, 50765, 50767, 50769, 50770, 50771, 50772, 50774, 50777, 50779, 50781, 50782, 50784, 50785, 50788, 50790, 50792, 50793, 50795, 50797, 50799, 50800, 50803, 50805, 50807, 50809, 50810, 50811, 50813, 50816, 50818, 50823, 51201, 51215, 51217, 51218, 51221, 51223, 51225, 51226, 51229, 51231, 51233, 51234, 51236, 51237, 51238, 51239, 51240, 51243, 51244, 51247, 51249, 51251, 51252, 51253, 51254, 51256, 51259, 51261, 51263, 51264, 51266, 51267, 51268, 51269, 51270, 51273, 51274, 51277, 51279, 51281, 51282, 51283, 51284, 51286, 51289, 51291, 51293, 51294, 51296, 51297, 51300, 51302, 51304, 51305, 51307, 51309, 51311, 51312, 51315, 51317, 51319, 51321, 51322, 51323, 51325, 51328, 51713, 51714, 51718, 51719, 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0.25
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EYAVEKIIDRRVRKGMVEYYLKWKGYPETENTWEPENNLDCQDLIQQYEASR
CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCC[NH+](C)C)C(=O)NC(C=O)CO
7
5.154902
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Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C2CCC[NH2+]2)C(O)C1O
0.05
7.30103
0.506001
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MALGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANEGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPRPPMAIFELLDYIVNEPPPKLPSAVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL
O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
0.0006
9.221848
1.521446
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MRIDIVTIFPACLDPLRQSLPGKAIESGLVDLNVHDLRRWTHDVHHSVDDAPYGGGPGMVMKAPVWGEALDEICSSETLLIVPTPAGVLFTQATAQRWTTESHLVFACGRYEGIDQRVVQDAARRMRVEEVSIGDYVLPGGESAAVVMVEAVLRLLAGLLEGPSYTRPASWRGLDVPEVLLSGDHARIAAWRREVSLQRTRERRPDLSMRIDIVTIFPACLDPLRQSLPGKAIESGLVDLNVHDLRRWTHDVHHSVDDAPYGGGPGMVMKAPVWGEALDEICSSETLLIVPTPAGVLFTQATAQRWTTESHLVFACGRYEGIDQRVVQDAARRMRVEEVSIGDYVLPGGESAAVVMVEAVLRLLAGLLEGPSYTRPASWRGLDVPEVLLSGDHARIAAWRREVSLQRTRERRPDLS
CCCCCCCC[NH2+]Cc1ccc(CNC(=O)c2csc3[nH]cnc(=O)c23)cc1
0.19
6.721246
0.199497
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MRIDIVTIFPACLDPLRQSLPGKAIESGLVDLNVHDLRRWTHDVHHSVDDAPYGGGPGMVMKAPVWGEALDEICSSETLLIVPTPAGVLFTQATAQRWTTESHLVFACGRYEGIDQRVVQDAARRMRVEEVSIGDYVLPGGESAAVVMVEAVLRLLAGLLEGPSYTRPASWRGLDVPEVLLSGDHARIAAWRREVSLQRTRERRPDLSMRIDIVTIFPACLDPLRQSLPGKAIESGLVDLNVHDLRRWTHDVHHSVDDAPYGGGPGMVMKAPVWGEALDEICSSETLLIVPTPAGVLFTQATAQRWTTESHLVFACGRYEGIDQRVVQDAARRMRVEEVSIGDYVLPGGESAAVVMVEAVLRLLAGLLEGPSYTRPASWRGLDVPEVLLSGDHARIAAWRREVSLQRTRERRPDLS
CCCCCCCC[NH2+]Cc1ccc(CNC(=O)c2csc3[nH]cnc(=O)c23)cc1
0.19
6.721246
0.199497
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CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
2.4
5.619789
-0.382792
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CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
2.4
5.619789
-0.382792
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1
0.000006
11.229148
2.58261
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53794, 53795, 53797, 53798, 53799, 53800, 53801, 53804, 53805, 53808, 53810, 53811, 53813, 53814, 53815, 53817, 53818, 53820, 53821, 53822, 53823, 53825, 54302, 54309, 54310, 54316, 54317, 54322, 54323, 54325, 54326, 54327, 54329, 54330, 54332, 54333, 54334, 54335, 54337, 54811, 54812, 54814, 54816, 54818, 54819, 54821, 54822, 54823, 54824, 54825, 54828, 54829, 54832, 54834, 54835, 54837, 54838, 54839, 54841, 54842, 54844, 54845, 54846, 54847, 54849, 55301, 55302, 55303, 55305, 55308, 55312, 55314, 55316, 55317, 55319, 55321, 55323, 55324, 55326, 55328, 55330, 55331, 55333, 55334, 55335, 55336, 55337, 55340, 55341, 55344, 55346, 55347, 55349, 55350, 55351, 55353, 55354, 55356, 55357, 55358, 55359, 55361, 55811, 55813, 55814, 55815, 55817, 55820, 55824, 55826, 55828, 55829, 55831, 55833, 55835, 55836, 55838, 55840, 55842, 55843, 55845, 55846, 55847, 55848, 55849, 55852, 55853, 55856, 55858, 55859, 55861, 55862, 55863, 55865, 55866, 55868, 55869, 55870, 55871, 55873, 55877, 55878, 56325, 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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1
0.000006
11.229148
2.58261
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COc1cccc(-c2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)c1O
60
4.221849
-1.121816
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FDCGKPQVEPKKCPVVGGCVAHPHSWPWQVSLRTRFGMHFCGGTLISPEWVLTAAHCLEKSPRPSSYKVILGAHQEVNLEPHVQEIEVSRLFLEPTRKDIALLKLSSPAVITDKVIPACLPSPNYVVADRTECFITGWGETQGTFGAGLLKEAQLPVIENKVCNRYEFLNGRVQSTELCAGHLAGGTDSCQGDSGGPLVCFEKDKYILQGVTSWGLGCARPNKPGVYVRVSRFVTWIEGVMRNN
CCC(C)C1NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CSSCC(NC1=O)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1OC1C(=O)NC(CCCNC(=N)N)C(=O)N2
0.000051
10.29243
2.087412
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINQVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
Nc1ccccc1F
100
4
-1.239097
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINQVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
Nc1ccccc1F
100
4
-1.239097
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C=C(C[SeH])C(=O)N1CCCC1C(=O)O
0.0364
7.438899
0.578885
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ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA
Nc1ccccc1CO
2.9
5.537602
-0.42624
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OCC1NC(NO)C(O)C(O)C1O
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O=C(O)CCC(=O)C(=O)O
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GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGPSSPD
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)O)C(O)C1O
36
4.443697
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GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGPSSPD
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)O)C(O)C1O
36
4.443697
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AKTITIKVDTFKDRKPISPYIYGTNQDLAGDENMAARRLGGNRMTGYNWENNMSNAGSDWQQSSDNYLCSNGGLTQAECEKPGAVTTSFHDQSLKLGTYSLVTLPMAGYVAKDGNGSVQESEAAPSARWNQVVNAKNAPFQLQPDLNDNYVYVDEFVHFLVNKYGTASTKAGVKGYALDNEPALWSHTHPRIHGEKVGAKELVDRSVSLSKAVKAIDAGAEVFGPVLYGFGAYKDLQTAPDWDSVKGNYSWFVDYYLDQMRLSSQVEGKRLLDVFDVHWYPEAMGGGIRITNEVGNDETKKARMQAPRTLWDPTYKEDSWIAQWNSEFLPILPRLKQSVDKYYPGTKLAMTEYSYGGENDISGGIAMTDVLGILGKNDVYMANYWKLKDGVNNYVSAAYKLYRNYDGKNSTFGDTSVSAQTSDIVNSSVHASVTNASDKELHLVVMNKSMDSAFDAQFDLSGAKTYISGKVWGFDKNSSQIKEAAPITQISGNRFTYTVPPLTAYHIVLTTG
OCC1C[NH2+]C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
0.95
6.022276
-0.170016
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OCC1C[NH2+]C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
0.95
6.022276
-0.170016
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HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNREVSQFLTEGIIMKDFSHPNVLSLLGICLPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
COc1cnc2c(NCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
0.014
7.853872
0.798262
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TTIAGVVYKDGIVLGADTRATEGMVVADKNCSKIHFISPNIYCCGAGTAADTDMTTQLISSNLELHSLSTGRLPRVVTANRMLKQMLFRYQGYIGAALVLGGVDVTGPHLYSIYPHGSTDKLPYVTMGSGSLAAMAVFEDKFRPDMEEEEAKNLVSEAIAAGIFNDLGSGGNIDLCVISKNKLDFLRPYTVPNKKGTRLGRYRCEKGTTAVLTEKITPLSDPSSINGGIVVAMTGKDCVAIACDLRLGSQSLGVSNKFEKIFHYGHVFLGITGLATDVTTLNEMFRYKTNLYKLKEERAIEPETFTQLVSSSLYERRFGPYFVGPVVAGINSKSGKPFIAGFDLIGCIDEAKDFIVSGTASDQLFGMCESLYEPNLEPEDLFETISQALLNAADRDALSGWGAVVYIIKKDEVVKRYLKMRQDQFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNIVMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQHLLYGKRFFPYYVHTIIAGLDEDGKGAVYSFDPVGSYEREQCRAGGAAASLIMPFLDNQVNFKNQYEPGTNGKVKKPLKYLSVEEVIKLVRDSFTSATERHIQVGDGLEILIVTKDGVRKEFYELKRD
Cc1ncc(C(=O)NC(CC(C)C)C(=O)NC(CC2CCCCC2)C(=O)NC(CCS(C)(=O)=O)Cc2ccc(C[NH3+])cc2)s1
0.035
7.455932
0.58789
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DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTGWVHDVLGRNWACFTGKKVHLPTSWDWRNVHGINFVSPVRNQASCGSCYSFASMGMLEARIRILTNNSQTPILSPQEVVSCSQYAQGCEGGFPYLIAGKYAQDFGLVEEACFPYTGTDSPCKMKEDCFRYYSSEYHYVGGFYGGCNEALMKLELVHHGPMAVAFEVYDDFLHYKKGIYHHTPFNPFELTNHAVLLVGYGTDSASGMDYWIVKNSWGTGWGENGYFRIRRGTDECAIESIAVAATPIPKL
C[NH+]1CCN(S(=O)(=O)c2ccc(-c3ccc(C4CC4(C=N)NC(=O)C([NH3+])Cc4cccs4)cc3)cc2)CC1
0.006
8.221848
0.992794
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LDRKKLEQLYNRYKDPQDENKIGIDGIQQFCDDLALDPASISVLIIAWKFRAATQCEFSKQEFMDGMTELGCDSIEKLKAQIPKMEQELKEPGRFKDFYQFTFNFAKNPGQKGLDLEMAIAYWNLVLNGRFKFLDLWNKFLLEHHKRSIPKDTWNLLLDFSTMIADDMSNYDEEGAWPVLIDDFVEFARPQI
CCC(=O)NC(Cc1nc2ccc(C(C)C)cc2s1)C(=O)NC(CNC(=O)CC[NH+]1CCOCC1)C1CCCCC1
0.004
8.39794
1.085885
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O=P(O)(O)C(O)(COc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
1.3
5.886056
-0.242029
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ETLGEKWKKKLNQLSRKEFDLYKKSGITEVDRTEAKEGLKRGETTHHAVSRGSAKLQWFVERNMVIPEGRVIDLGCGRGGWSYYCAGLKKVTEVRGYTKGGPGHEEPVPMSTYGWNIVKLMSGKDVFYLPPEKCDTLLCDIGESSPSPTVEESRTIRVLKMVEPWLKNNQFCIKVLNPYMPTVIEHLERLQRKHGGMLVRNPLSRNSTHEMYWISNGTGNIVSSVNMVSRLLLNRFTMTHRRPTIEKDVDLGAGTR
Nc1ccc(C(F)(F)F)cc1N
9,000
2.045758
-2.272213
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LKKMAQPSGCVERCVVRVCYGSTVLNGVWLGDTVTCPRHVIAPSTTVLIDYDHAYSTMRLHNFSVSHNGVFLGVVGVTMHGSVLRIKVSQSNVHTPKHVFKTLKPGDSFNILACYEGIASGVFGVNLRTNFTIKGSFINGACGSPGYNVRNDGTVEFCYLHQIELGSGAHVGSDFTGSVYGNFDDQPSLQVESANLMLSDNVVAFLYAALLNGCRWWLCSTRVNVDGFNEWAMANGYTSVSSVECYSILAAKTGVSVEQLLASIQHLHEGFGGKNILGYSSLCDEFTLAEVVKQMYGVLGSSGLKKMAQPSGCVERCVVRVCYGSTVLNGVWLGDTVTCPRHVIAPSTTVLIDYDHAYSTMRLHNFSVSHNGVFLGVVGVTMHGSVLRIKVSQSNVHTPKHVFKTLKPGDSFNILACYEGIASGVFGVNLRTNFTIKGSFINGACGSPGYNVRNDGTVEFCYLHQIELGSGAHVGSDFTGSVYGNFDDQPSLVESANLMLSDNVVAFLYAALLNGCRWWLCSTRVNVDGFNEWAMANGYTSVSSVECYSILAAKTGVSVEQLLASIQHLHEGFGGKNILGYSSLCDEFTLAEVVKQMYGVNL
Cc1cc(C(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(/C=C\C(=O)OCc2ccccc2)CC2CCNC2=O)C(C)C)no1
11.3
4.946921
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SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP
O=C(O)CC(O)(CC(=O)O)C(=O)O
40,000
1.39794
-2.614683
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COc1ccc(Cl)cc1NCC(=O)NC1CCC(n2c(=O)[nH]c3ccccc32)CC1
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ISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFCCDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRY
C[NH2+]C(C)C(=O)NC(C(=O)N1CC2CC3CC3[NH+]2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1
0.0035
8.455932
1.116542
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ATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQFHATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQFATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQFHATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQFH
COc1ncc(-c2ccc3c(Nc4cccc(C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1
0.51
6.29243
-0.027198
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EIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREARHAFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASAAVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2CO)cc(Nc2ccc(N3CC[NH+](C)CC3)cn2)c1=O
0.05
7.30103
0.506001
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TLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIR
CC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
0.0026
8.585027
1.184789
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HHQTMPSDLTQDEFTQLSQSIAEFHTYQLGNGRCSSLLAQRIHAPPETVWSVVRRFDRPQIYKHFIKSCNVSEDFEMRVGCTRDVNVISGLPANTSRERLDLLDDDRRVTGFSITGGEHRLRNYKSVTTVHRFEKRIWTVVLESYVVDVPEGNSEEDTRLFADTVIRLNLQKLASITEAMNR
O=S(=O)(NCc1ccccn1)c1ccc(Br)c2ccccc12
1.14
5.943095
-0.211875
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MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAAAELMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAAAELA
O=C(O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2ccccc2)CC1
0.43
6.366531
0.011976
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SSGENLYFQHMPFAARLNTPMGPGRTVVVKGEVNANAKSFNVDLLAGKSKDIALHLNPRLNIKAFVRNSFLQESWGEEERNITSFPFSPGMYFEMIIYCDVREFKVAVNGVHSLEYKHRFKELSSIDTLEINGDIHLLEVRSW
CC(C)CC(NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)O
5.2
5.283997
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THADSLNNLANIKREQGNIEEAVRLYRKALEVFPEFAAAHSNLASVLQQQGKLQEALMHYKEAIRISPTFADAYSNMGNTLKEMQDVQGALQCYTRAIQINPAFADAHSNLASIHKDSGNIPEAIASYRTALKLKPDFPDAYCNLAHCLQIVCDWTDYDERMKKLVSIVADQLEKNRLPSVHPHHSMLYPLSHGFRKAIAERHGNLCLDKINVLHKPPYEHPKDLKLSDGRLRVGYVSSDFGNHPTSHLMQSIPGMHNPDKFEVFCYALSPDDGTNFRVKVMAEANHFIDLSQIPCNGKAADRIHQDGIHILVNMNGYTKGARNELFALRPAPIQAMWLGYPGTSGALFMDYIITDQETSPAEVAEQYSEKLAYMPHTFFIGDHANMFPHLKKKAVIDFKIYDNRIVLNGIDLKAFLDSLPDVKIVKMLNMPVIPMNTIAEAVIEMINRGQIQITINGFSISNGLATTQINNKAATGEEVPRTIIVTTRSQYGLPEDAIVYCNFNQLYKIDPSTLQMWANILKRVPNSVLWLLRFPAVGEPNIQQYAQNMGLPQNRIIFSPVAPKEEHVRRGQLADVCLDTPLCNGHTTGMDVLWAGTPMVTMPGETLASRVAASQLTCLGCLELIAKNRQEYEDIAVKLGTDLEYLKKVRGKVWKQRISSPLFNTKQYTMELERLYLQMWEHYAAGNKPDHMI
CC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(CSCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O)C(=O)NC(C(=O)NC(C)C(N)=O)C(C)O)C(C)C)C(C)O)C(C)C
12.5
4.90309
-0.761676
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ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKSQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSLESRDLLIDEWKSLTYDEVISFVPPPL
O=C(CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)Nc1ccc2c(c1)OCCO2
0.839
6.076238
-0.141489
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O=C(CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)Nc1ccc2c(c1)OCCO2
0.839
6.076238
-0.141489
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ACGLVASNLNLKPGELRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKVAFDACGLVASNLNLKPGELRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKVAFD
OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
78
4.107905
-1.182053
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ACGLVASNLNLKPGELRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKVAFDACGLVASNLNLKPGELRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKVAFD
OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
78
4.107905
-1.182053
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HHHHHHVAMSFSGKYQLQSQENFEAFMKAIGLPEELIQKGKDIKGVSEIVQNGKHFKFTITAGSKVIQNEFTVGEECELETMTGEKVKTVVQLEGDNKLVTTFKNIKSVTELNGDIITNTMTLGDIVFKRISKRI
CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O
0.12
6.920819
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CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1
0.014
7.853872
0.798262
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EIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIA
Cn1c(-c2ccnc(Nc3cc(N4CC[NH+](C)CC4)ccc3OC(F)(F)F)n2)cc2c1CCNC2=O
0.009
8.045757
0.899703
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
0.000015
10.823909
2.368379
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29249, 29250, 29251, 29253, 29254, 29255, 29256, 29259, 29261, 29263, 29707, 29708, 29710, 29712, 29715, 29717, 29718, 29720, 29756, 29761, 29762, 29763, 29765, 29766, 29767, 29768, 29771, 29773, 29775, 30229, 30230, 30273, 30274, 30275, 30277, 30278, 30279, 30280, 30283, 30285, 30287, 30787, 30789, 30790, 30791, 30792, 30799, 31302, 31813, 31814, 31815, 31823, 32790, 32800, 32801, 32807, 32810, 32817, 32833, 32834, 32835, 32837, 32838, 32839, 32840, 32843, 32845, 32847, 33824, 33834, 33837, 33857, 33859, 33861, 33862, 33863, 33869, 33871, 33874, 36421, 36422, 36934, 37395, 37443, 37445, 37446, 37447, 37448, 37451, 37453, 37455, 37897, 37899, 37900, 37902, 37904, 37907, 37909, 37910, 37912, 37915, 37917, 37931, 37937, 37947, 37948, 37951, 37953, 37954, 37955, 37957, 37958, 37959, 37960, 37963, 37965, 37967, 37969, 38411, 38412, 38414, 38416, 38419, 38421, 38422, 38424, 38427, 38429, 38432, 38433, 38438, 38439, 38442, 38443, 38445, 38447, 38449, 38450, 38452, 38453, 38454, 38456, 38459, 38460, 38463, 38465, 38466, 38467, 38469, 38470, 38471, 38472, 38475, 38477, 38479, 38914, 38916, 38918, 38920, 38921, 38923, 38924, 38926, 38928, 38931, 38933, 38934, 38936, 38939, 38941, 38942, 38944, 38945, 38947, 38948, 38949, 38950, 38951, 38954, 38955, 38957, 38959, 38961, 38962, 38964, 38965, 38966, 38967, 38968, 38971, 38972, 38975, 38977, 38978, 38979, 38981, 38982, 38983, 38984, 38987, 38989, 38991, 38993, 38994, 39436, 39438, 39440, 39443, 39445, 39446, 39448, 39451, 39453, 39454, 39456, 39457, 39459, 39460, 39461, 39462, 39463, 39466, 39471, 39473, 39474, 39476, 39477, 39478, 39479, 39480, 39483, 39484, 39487, 39489, 39490, 39491, 39493, 39494, 39495, 39496, 39499, 39501, 39503, 39937, 39938, 39940, 39942, 39944, 39948, 39950, 39952, 39955, 39957, 39958, 39960, 39963, 39965, 39966, 39968, 39969, 39971, 39972, 39973, 39974, 39975, 39978, 39979, 39983, 39985, 39986, 39988, 39989, 39990, 39991, 39992, 39995, 39996, 39999, 40001, 40002, 40003, 40005, 40006, 40007, 40008, 40011, 40013, 40015, 40017, 40018, 40449, 40450, 40452, 40454, 40456, 40457, 40459, 40460, 40462, 40464, 40467, 40469, 40470, 40472, 40475, 40477, 40478, 40480, 40481, 40483, 40484, 40485, 40486, 40487, 40490, 40491, 40493, 40495, 40497, 40498, 40500, 40501, 40502, 40503, 40504, 40507, 40508, 40511, 40513, 40514, 40515, 40517, 40518, 40519, 40520, 40523, 40525, 40527, 40529, 40530, 40961, 40962, 40964, 40966, 40968, 40969, 40971, 40972, 40974, 40976, 40979, 40981, 40982, 40984, 40987, 40989, 40990, 40992, 40993, 40995, 40996, 40997, 40998, 40999, 41002, 41003, 41005, 41007, 41009, 41010, 41012, 41013, 41014, 41015, 41016, 41019, 41020, 41023, 41025, 41026, 41027, 41029, 41030, 41031, 41032, 41035, 41037, 41039, 41041, 41042, 41473, 41474, 41476, 41478, 41480, 41481, 41483, 41484, 41486, 41488, 41491, 41493, 41494, 41496, 41499, 41501, 41502, 41504, 41505, 41507, 41508, 41509, 41510, 41511, 41514, 41515, 41517, 41519, 41521, 41522, 41524, 41525, 41526, 41527, 41528, 41531, 41532, 41535, 41537, 41538, 41539, 41541, 41542, 41543, 41544, 41547, 41549, 41551, 41553, 41554, 41985, 41986, 41988, 41990, 41992, 41993, 41995, 41996, 41998, 42000, 42003, 42005, 42006, 42008, 42011, 42013, 42014, 42016, 42017, 42019, 42020, 42021, 42022, 42023, 42026, 42027, 42029, 42031, 42033, 42034, 42036, 42037, 42038, 42039, 42040, 42043, 42044, 42047, 42049, 42050, 42051, 42053, 42054, 42055, 42056, 42059, 42061, 42063, 42065, 42066, 42497, 42498, 42500, 42502, 42504, 42505, 42507, 42508, 42510, 42512, 42515, 42517, 42518, 42520, 42523, 42525, 42526, 42528, 42529, 42531, 42532, 42533, 42534, 42535, 42538, 42539, 42541, 42543, 42545, 42546, 42548, 42549, 42550, 42551, 42552, 42555, 42556, 42559, 42561, 42562, 42563, 42565, 42566, 42567, 42568, 42571, 42573, 42575, 42577, 42578, 43009, 43010, 43012, 43014, 43016, 43017, 43019, 43020, 43022, 43024, 43027, 43029, 43030, 43032, 43035, 43037, 43038, 43040, 43041, 43043, 43044, 43045, 43046, 43047, 43050, 43051, 43053, 43055, 43057, 43058, 43060, 43061, 43062, 43063, 43064, 43067, 43068, 43071, 43073, 43074, 43075, 43077, 43078, 43079, 43080, 43083, 43085, 43087, 43089, 43090, 43521, 43522, 43524, 43526, 43528, 43529, 43531, 43532, 43534, 43536, 43539, 43541, 43542, 43544, 43547, 43549, 43550, 43552, 43553, 43555, 43556, 43557, 43558, 43559, 43562, 43563, 43565, 43567, 43569, 43570, 43572, 43573, 43574, 43575, 43576, 43579, 43580, 43583, 43585, 43586, 43587, 43589, 43590, 43591, 43592, 43595, 43597, 43599, 43601, 43602, 44033, 44034, 44036, 44038, 44040, 44041, 44043, 44044, 44046, 44048, 44051, 44053, 44054, 44056, 44059, 44061, 44062, 44064, 44065, 44067, 44068, 44069, 44070, 44071, 44074, 44075, 44077, 44079, 44081, 44082, 44084, 44085, 44086, 44087, 44088, 44091, 44092, 44095, 44097, 44098, 44099, 44101, 44102, 44103, 44104, 44107, 44109, 44111, 44113, 44114, 44545, 44546, 44548, 44550, 44552, 44553, 44555, 44556, 44558, 44560, 44563, 44565, 44566, 44568, 44571, 44573, 44574, 44576, 44577, 44579, 44580, 44581, 44582, 44583, 44586, 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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
0.000015
10.823909
2.368379
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RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLTKQSEEGVTFKSHSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF
Nc1nc2ccccc2c(=O)[nH]1
0.02
7.69897
0.716373
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RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLTKQSEEGVTFKSHSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF
Nc1nc2ccccc2c(=O)[nH]1
0.02
7.69897
0.716373
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EPTYCLCNQVSYGEMIGCDNDECPIEWFHFSCVGLNHKPKGKWYCPKCRGE
CC([NH3+])C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)O)C(C)O)C(C)O
3.3
5.481486
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N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Br)cc3)CC2)CC1
0.012
7.920819
0.833654
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GEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFGDKGEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFGDKGEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFGDK
CC(NC(=O)C1(S(C)=O)C(C)C1(Cl)Cl)c1ccc(Br)cc1
0.0023
8.638272
1.212937
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GEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFGDKGEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFGDKGEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFGDK
CC(NC(=O)C1(S(C)=O)C(C)C1(Cl)Cl)c1ccc(Br)cc1
0.0023
8.638272
1.212937
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ERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRTLLNPYFGEFGGMYVPQILMPALNQLEEAFVRAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESSHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRTLLNPYFGEFGGMYVPQILMPALNQLEEAFVRAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESSHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHD
O=P(O)(O)CCCCSc1ccccc1O
0.472
6.326058
-0.009421
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WFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQVPQQPT
NC(=O)CC1NC(=O)C2(CCCCC2)NC(=O)CC(c2ccc(CP(=O)(O)O)cc2)/C=C/CC(Cc2cccc3ccccc23)CNC1=O
0.02
7.69897
0.716373
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GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGEGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Cc1ccc(N2CCC(CCC(=O)N3CCCC3)CC2)cc1
3
5.522879
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