ejy/binding_512_SELFIES · Datasets at Hugging Face

seq stringlengths 9 511	smiles stringlengths 1 1.23k	affinity_uM float64 0 1M	neg_log10_affinity_M float64 0 15	smiles_can stringlengths 1 1.23k	affinity float64 -4.17 5.44	selfies stringlengths 3 4.34k
MDLLAELQWRGLVNQTTDEDGLRKLLNEERVTLYCGFDPTADSLHIGHLATILTMRRFQQAGHRPIALVGGATGLIGDPSGKKSERTLNAKETVEAWSARIKEQLGRFLDFEADGNPAKIKNNYDWIGPLDVITFLRDVGKHFSVNYMMAKESVQSRIETGISFTEFSYMMLQAYDFLRLYETEGCRLQIGGSDQWGNITAGLELIRKTKGRAFGLTIPLVTKADGTKFGKTESGTIWLDKEKTSPYEFYQFWINTDDRDVIRYLKYFTFLSKEEIEALEQELREAPEKRAAQKTLAEEVTKLVHGEEALRQAIRYA	OC(=O)[C@H](Cc1ccc(cc1)O)N	11.6	4.935542	N[C@@H](Cc1ccc(O)cc1)C(=O)O	-1.010192	[N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL	CC[C@H](c1c(=O)oc2c(c1O)cccc2)c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C	0.16	6.79588	CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O	0.181256	[C][C][C@@H1][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O]
AGVGTVPMTDYGNDIEYYGQVTIGTPGKKFNLDFDTGSSDLWIASTLCTNCGSGQTKYDPNQSSTYQADGRTWSISYGDGSSASGILAKDNVNLGGLLIKGQTIELAKREAASFASGPNDGLLGLGFDTITTVRGVKTPMDNLISQGLISRPIFGVYLGKAKNGGGGEYIFGGYDSTKFKGSLTTVPIDNSRGWWGITVDRATVGTSTVASSFDGILDTGTTLLILPNNIAASVARAYGASDNGDGTYTISCDTSAFKPLVFSINGASFQVSPDSLVFEEFQGQCIAGFGYGNWGFAIIGDTFLKNNYVVFNQGVPEVQIAPVAE	CC(C[C@@H]1NC(=O)[C@H](CSSCCNC(=O)CNC(=O)[C@@H](NC(=O)C[C@@H]1O)CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C	0.017	7.769551	CC(C)C[C@@H]1NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2)CSSCCNC(=O)CNC1=O	0.804841	[C][C][Branch1][C][C][C][C@@H1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][S][S][C][C][N][C][=Branch1][C][=O][C][N][C][Ring2][Ring2][=C][=O]
ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITQTGASGNNFVECT	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O	255	3.59346	Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)O)c2[nH]1	-1.869724	[N][C][=N][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Ring2][Ring1][C][NH1][Ring2][Ring1][#Branch1]
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC[C@@H]([C@H](CC(C)C)N)O)C	0.96	6.017729	CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	-0.317109	[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C]
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK	NCCCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)N(C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)CC1=NC=NC1)CC1CCCCC1)O)CC(C)C	0.27	6.568636	CC(C)CN(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	0.035718	[C][C][Branch1][C][C][C][N][Branch2][Branch1][P][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL	CC[C@H]([C@H]1C(=O)O[C@@H]2C(=C1O)CCCCCC2)c1ccccc1	0.075	7.124939	CC[C@@H](c1ccccc1)[C@H]1C(=O)O[C@H]2CCCCCCC2=C1O	0.392001	[C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][=Branch1][C][=O][O][C@H1][C][C][C][C][C][C][C][Ring1][Branch2][=C][Ring1][=N][O]
AGVGTVPMTDYGNDIEYYGQVTIGTPGKKFNLDFDTGSSDLWIASTLCTNCGSGQTKYDPNQSSTYQADGRTWSISYGDGSSASGILAKDNVNLGGLLIKGQTIELAKREAASFASGPNDGLLGLGFDTITTVRGVKTPMDNLISQGLISRPIFGVYLGKAKNGGGGEYIFGGYDSTKFKGSLTTVPIDNSRGWWGITVDRATVGTSTVASSFDGILDTGTTLLILPNNIAASVARAYGASDNGDGTYTISCDTSAFKPLVFSINGASFQVSPDSLVFEEFQGQCIAGFGYGNWGFAIIGDTFLKNNYVVFNQGVPEVQIAPVAE	O=CC[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)CC(C)C)O)C)CC(C)C)O	0.017	7.769551	CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC=O)C(C)C)C(C)C	0.804841	[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][S][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][C]
ANTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN	OB(CCc1ccccc1)O	26.68	4.573814	OB(O)CCc1ccccc1	-1.241859	[O][B][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
ARSTNTFNYATYHTLDEIYDFMDLLVAQHPELVSKLQIGRSYEGRPIYVLKFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTENYGQNPSFTAILDSMDIFLEIVTNPNGFAFTHSENRLWRKTRSVTSSSLCVGVDANRNWDAGFGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKNHGNFKAFLSIHSYSQLLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQASGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTIMEHTVNN	O=C(N[C@H](C(=O)N[C@H]([P@](=O)(O[C@H](C(=O)O)Cc1ccccc1)O)C)C)OCc1ccccc1	0.000003	11.522879	C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O	3.208648	[C][C@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][P@@][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)N1CNc2c1ncnc2N	4,300	2.366532	Nc1ncnc2c1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O	-2.655507	[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O]
PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL	CC[C@H](c1c(=O)oc2c(c1O)CCCC=C2)c1ccccc1	0.48	6.318759	CC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)C=CCCC2	-0.124315	[C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C][=C][C][C][C][Ring1][#Branch2]
NLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMLAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLPSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK	O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O	0.35	6.455932	C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	-0.036463	[C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
NRDPASDQMKHWKEQRAAQKPDVLTTGGGNPVGDKLNSLTVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITRYSKAKVFEHIGKRTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDALLFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMDGYGSHTFKLVNADGEAVYCKFHYKTDQGIKNLSVEDAARLAHEDPDYGLRDLFNAIATGNYPSWTLYIQVMTFSEAEIFPFNPFDLTKVWPHGDYPLIPVGKLVLNRNPVNYFAEVEQLAFDPSNMPPGIEPSPDKMLQGRLFAYPDTHRHRLGPNYLQIPVNCPYRARVANYQRDGPMCMMDNQGGAPNYYPNSFSAPEHQPSALEHRTHFSGDVQRFNSANDDNVTQVRTFYLKVLNEEQRKRLCENIAGHLKDAQLFIQKKAVKNFSDVHPEYGSRIQALLDKYN	O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O	0.01	8	NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1	0.952431	[N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch2][=Branch1][=Branch2][C@@H1][O][C@H1][Branch2][Branch1][#Branch2][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O][C][Ring2][Ring2][=N]
ARSTNTFNYATYHTLDEIYDFMDLLVAQHPELVSKLQIGRSYEGRPIYVLKFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTENYGQNPSFTAILDSMDIFLEIVTNPNGFAFTHSENRLWRKTRSVTSSSLCVGVDANRNWDAGFGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKNHGNFKAFLSIHSYSQLLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQASGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTIMEHTVNN	O=C(N[C@H](C(=O)N[C@H]([P@](=O)(O[C@H](C(=O)O)Cc1ccccc1)O)C(C)C)Cc1ccccc1)OCc1ccccc1	0	13.958607	CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O	4.768603	[C][C][Branch1][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][P@@][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF	O=C1O[C@@H]2CCCCCCC2=C([C@@H]1[C@H](c1cccc(c1)NS(=O)(=O)c1ccccc1)C1CC1)O	0.0032	8.49485	O=C1O[C@@H]2CCCCCCC2=C(O)[C@@H]1[C@H](c1cccc(NS(=O)(=O)c2ccccc2)c1)C1CC1	1.269356	[O][=C][O][C@@H1][C][C][C][C][C][C][C][Ring1][Branch2][=C][Branch1][C][O][C@@H1][Ring1][=N][C@H1][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][C][Ring1][Ring1]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF	O=C[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OS(O)(O)O)NC(=O)CNC(=O)CNC(=O)[C@@H]1CC=CN1C(=O)[C@H]([C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1)CCC(=O)O)CC(C)C	8	5.09691	CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1C=CC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(OS(O)(O)O)cc1)C(=O)N[C@H](C=O)CC(C)C	-0.906844	[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][=C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][O][Branch1][C][O][O][C][=C][Ring1][O][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][=O][C][C][Branch1][C][C][C]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF	CC(C[C@@H](C(=O)N1C=CC[C@H]1C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](C1CCCCC1)NC(=O)[C@H](Cc1ccc(cc1)C(=N)N)NC(=O)C)CCCCN(C)C)C	8	5.09691	CC(=O)N[C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C=CC[C@H]1C(N)=O)C1CCCCC1	-0.906844	[C][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][C][C][C][C][C][C][Ring1][=Branch1]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF	O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1	0.0045	8.346787	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	1.17453	[C][C][Branch1][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C]
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACMGRGDSGGSWITSAGQAQGVMSGGNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG	CC(C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)C)C)C	2	5.69897	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)B(O)O	-0.521257	[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][B][Branch1][C][O][O]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW	CC[Se]C(=N)N	0.039	7.408935	CC[Se]C(=N)N	0.573885	[C][C][Se][C][=Branch1][C][=N][N]

MDLLAELQWRGLVNQTTDEDGLRKLLNEERVTLYCGFDPTADSLHIGHLATILTMRRFQQAGHRPIALVGGATGLIGDPSGKKSERTLNAKETVEAWSARIKEQLGRFLDFEADGNPAKIKNNYDWIGPLDVITFLRDVGKHFSVNYMMAKESVQSRIETGISFTEFSYMMLQAYDFLRLYETEGCRLQIGGSDQWGNITAGLELIRKTKGRAFGLTIPLVTKADGTKFGKTESGTIWLDKEKTSPYEFYQFWINTDDRDVIRYLKYFTFLSKEEIEALEQELREAPEKRAAQKTLAEEVTKLVHGEEALRQAIRYA

OC(=O)[C@H](Cc1ccc(cc1)O)N

11.6

4.935542

N[C@@H](Cc1ccc(O)cc1)C(=O)O

-1.010192

[N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]

PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL

CC[C@H](c1c(=O)oc2c(c1O)cccc2)c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C

0.16

6.79588

CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O

0.181256

[C][C][C@@H1][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O]

AGVGTVPMTDYGNDIEYYGQVTIGTPGKKFNLDFDTGSSDLWIASTLCTNCGSGQTKYDPNQSSTYQADGRTWSISYGDGSSASGILAKDNVNLGGLLIKGQTIELAKREAASFASGPNDGLLGLGFDTITTVRGVKTPMDNLISQGLISRPIFGVYLGKAKNGGGGEYIFGGYDSTKFKGSLTTVPIDNSRGWWGITVDRATVGTSTVASSFDGILDTGTTLLILPNNIAASVARAYGASDNGDGTYTISCDTSAFKPLVFSINGASFQVSPDSLVFEEFQGQCIAGFGYGNWGFAIIGDTFLKNNYVVFNQGVPEVQIAPVAE

CC(C[C@@H]1NC(=O)[C@H](CSSCCNC(=O)CNC(=O)[C@@H](NC(=O)C[C@@H]1O)CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C

0.017

7.769551

CC(C)C[C@@H]1NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2)CSSCCNC(=O)CNC1=O

0.804841

[C][C][Branch1][C][C][C][C@@H1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][S][S][C][C][N][C][=Branch1][C][=O][C][N][C][Ring2][Ring2][=C][=O]

ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITQTGASGNNFVECT

OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O

255

3.59346

Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)O)c2[nH]1

-1.869724

[N][C][=N][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Ring2][Ring1][C][NH1][Ring2][Ring1][#Branch1]

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK

CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC[C@@H]([C@H](CC(C)C)N)O)C

0.96

6.017729

CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC

-0.317109

[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C]

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK

NCCCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)N(C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)CC1=NC=NC1)CC1CCCCC1)O)CC(C)C

0.27

6.568636

CC(C)CN(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

0.035718

[C][C][Branch1][C][C][C][N][Branch2][Branch1][P][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]

PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL

CC[C@H]([C@H]1C(=O)O[C@@H]2C(=C1O)CCCCCC2)c1ccccc1

0.075

7.124939

CC[C@@H](c1ccccc1)[C@H]1C(=O)O[C@H]2CCCCCCC2=C1O

0.392001

[C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][=Branch1][C][=O][O][C@H1][C][C][C][C][C][C][C][Ring1][Branch2][=C][Ring1][=N][O]

AGVGTVPMTDYGNDIEYYGQVTIGTPGKKFNLDFDTGSSDLWIASTLCTNCGSGQTKYDPNQSSTYQADGRTWSISYGDGSSASGILAKDNVNLGGLLIKGQTIELAKREAASFASGPNDGLLGLGFDTITTVRGVKTPMDNLISQGLISRPIFGVYLGKAKNGGGGEYIFGGYDSTKFKGSLTTVPIDNSRGWWGITVDRATVGTSTVASSFDGILDTGTTLLILPNNIAASVARAYGASDNGDGTYTISCDTSAFKPLVFSINGASFQVSPDSLVFEEFQGQCIAGFGYGNWGFAIIGDTFLKNNYVVFNQGVPEVQIAPVAE

O=CC[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)CC(C)C)O)C)CC(C)C)O

0.017

7.769551

CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC=O)C(C)C)C(C)C

0.804841

[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][S][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][C]

ANTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN

OB(CCc1ccccc1)O

26.68

4.573814

OB(O)CCc1ccccc1

-1.241859

[O][B][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

ARSTNTFNYATYHTLDEIYDFMDLLVAQHPELVSKLQIGRSYEGRPIYVLKFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTENYGQNPSFTAILDSMDIFLEIVTNPNGFAFTHSENRLWRKTRSVTSSSLCVGVDANRNWDAGFGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKNHGNFKAFLSIHSYSQLLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQASGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTIMEHTVNN

O=C(N[C@H](C(=O)N[C@H]([P@](=O)(O[C@H](C(=O)O)Cc1ccccc1)O)C)C)OCc1ccccc1

0.000003

11.522879

C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O

3.208648

[C][C@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][P@@][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]

ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT

OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)N1CNc2c1ncnc2N

4,300

2.366532

Nc1ncnc2c1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O

-2.655507

[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O]

PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL

CC[C@H](c1c(=O)oc2c(c1O)CCCC=C2)c1ccccc1

0.48

6.318759

CC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)C=CCCC2

-0.124315

[C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C][=C][C][C][C][Ring1][#Branch2]

NLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMLAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLPSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK

O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O

0.35

6.455932

C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

-0.036463

[C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]

NRDPASDQMKHWKEQRAAQKPDVLTTGGGNPVGDKLNSLTVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITRYSKAKVFEHIGKRTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDALLFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMDGYGSHTFKLVNADGEAVYCKFHYKTDQGIKNLSVEDAARLAHEDPDYGLRDLFNAIATGNYPSWTLYIQVMTFSEAEIFPFNPFDLTKVWPHGDYPLIPVGKLVLNRNPVNYFAEVEQLAFDPSNMPPGIEPSPDKMLQGRLFAYPDTHRHRLGPNYLQIPVNCPYRARVANYQRDGPMCMMDNQGGAPNYYPNSFSAPEHQPSALEHRTHFSGDVQRFNSANDDNVTQVRTFYLKVLNEEQRKRLCENIAGHLKDAQLFIQKKAVKNFSDVHPEYGSRIQALLDKYN

O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O

0.01

8

NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1

0.952431

[N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch2][=Branch1][=Branch2][C@@H1][O][C@H1][Branch2][Branch1][#Branch2][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O][C][Ring2][Ring2][=N]

ARSTNTFNYATYHTLDEIYDFMDLLVAQHPELVSKLQIGRSYEGRPIYVLKFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTENYGQNPSFTAILDSMDIFLEIVTNPNGFAFTHSENRLWRKTRSVTSSSLCVGVDANRNWDAGFGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKNHGNFKAFLSIHSYSQLLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQASGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTIMEHTVNN

O=C(N[C@H](C(=O)N[C@H]([P@](=O)(O[C@H](C(=O)O)Cc1ccccc1)O)C(C)C)Cc1ccccc1)OCc1ccccc1

0

13.958607

CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O

4.768603

[C][C][Branch1][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][P@@][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

O=C1O[C@@H]2CCCCCCC2=C([C@@H]1[C@H](c1cccc(c1)NS(=O)(=O)c1ccccc1)C1CC1)O

0.0032

8.49485

O=C1O[C@@H]2CCCCCCC2=C(O)[C@@H]1[C@H](c1cccc(NS(=O)(=O)c2ccccc2)c1)C1CC1

1.269356

[O][=C][O][C@@H1][C][C][C][C][C][C][C][Ring1][Branch2][=C][Branch1][C][O][C@@H1][Ring1][=N][C@H1][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][C][Ring1][Ring1]

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF

O=C[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OS(O)(O)O)NC(=O)CNC(=O)CNC(=O)[C@@H]1CC=CN1C(=O)[C@H]([C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1)CCC(=O)O)CC(C)C

8

5.09691

CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1C=CC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(OS(O)(O)O)cc1)C(=O)N[C@H](C=O)CC(C)C

-0.906844

[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][=C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][O][Branch1][C][O][O][C][=C][Ring1][O][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][=O][C][C][Branch1][C][C][C]

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF

CC(C[C@@H](C(=O)N1C=CC[C@H]1C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](C1CCCCC1)NC(=O)[C@H](Cc1ccc(cc1)C(=N)N)NC(=O)C)CCCCN(C)C)C

8

5.09691

CC(=O)N[C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C=CC[C@H]1C(N)=O)C1CCCCC1

-0.906844

[C][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][C][C][C][C][C][C][Ring1][=Branch1]

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1

0.0045

8.346787

CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C

1.17453

[C][C][Branch1][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C]

ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACMGRGDSGGSWITSAGQAQGVMSGGNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG

CC(C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)C)C)C

2

5.69897

CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)B(O)O

-0.521257

[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][B][Branch1][C][O][O]

KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW

CC[Se]C(=N)N

0.039

7.408935

CC[Se]C(=N)N

0.573885

[C][C][Se][C][=Branch1][C][=N][N]