Y_affinity float64 | smiles string | seq string | Y_binary int64 | Y_log_affinity float64 | selfies string |
|---|---|---|---|---|---|
230 | CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)CCN(C)CCC3=CC=CC=N3)C4=CC=C(C=C4)OC | MANSASPEQNQNHCSAINNSIPLMQGNLPTLTLSGKIRVTVTFFLFLLSATFNASFLLKLQKWTQKKEKGKKLSRMKLLLKHLTLANLLETLIVMPLDGMWNITVQWYAGELLCKVLSYLKLFSMYAPAFMMVVISLDRSLAITRPLALKSNSKVGQSMVGLAWILSSVFAGPQLYIFRMIHLADSSGQTKVFSQCVTHCSFSQWWHQAFYNFFTFSCLFIIPLFIMLICNAKIIFTLTRVLHQDPHELQLNQSKNNIPRARLKTLKMTVAFATSFTVCWTPYYVLGIWYWFDPEMLNRLSDPVNHFFFLFAFLNPCFDP... | 1 | 3.638272 | [C][C][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][F][F][C][C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C] |
19 | CN(C)CCC1=CN(C2=C1C=C(C=C2)O)S(=O)(=O)C3=CC=CC=C3 | MVPEPGPTANSTPAWGAGPPSAPGGSGWVAAALCVVIALTAAANSLLIALICTQPALRNTSNFFLVSLFTSDLMVGLVVMPPAMLNALYGRWVLARGLCLLWTAFDVMCCSASILNLCLISLDRYLLILSPLRYKLRMTPLRALALVLGAWSLAALASFLPLLLGWHELGHARPPVPGQCRLLASLPFVLVASGLTFFLPSGAICFTYCRILLAARKQAVQVASLTTGMASQASETLQVPRTPRPGVESADSRRLATKHSRKALKASLTLGILLGMFFVTWLPFFVANIVQAVCDCISPGLFDVLTWLGYCNSTMNPIIY... | 1 | 4.721246 | [C][N][Branch1][C][C][C][C][C][=C][N][Branch1][=C][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
1.2 | CC(C)C1=CC=C(C=C1)C2=C(N=CN=C2OCCOC3=NC=C(C=N3)SC)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C | METFCFRVSFWVALLGCVISDNPESHSTNLSTHVDDFTTFRGTEFSLVVTTHRPTNLALPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFENHDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYKGEEHKTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWF... | 1 | 5.920819 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][#Branch1][N][=C][N][=C][Ring1][=Branch1][O][C][C][O][C][=N][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][S][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branc... |
1.6 | CN1CC2C(ON=C2C3=CC=CC=C31)CN4CCN(CC4)CC=CC5=CC=CC=C5 | MGSLQPDAGNASWNGTEAPGGGARATPYSLQVTLTLVCLAGLLMLLTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADILVATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSIVHLCAISLDRYWSITQAIEYNLKRTPRRIKAIIITVWVISAVISFPPLISIEKKGGGGGPQPAEPRCEINDQKWYVISSCIGSFFAPCLIMILVYVRIYQIAKRRTRVPPSRRGPDAVAAPPGGTERRPNGLGPERSAGPGGAEAEPLPTQLNGAPGEPAPAGPRDTDALDLEESSSSDHAERPPGPRRPERGPRGKGK... | 1 | 5.79588 | [C][N][C][C][C][Branch1][S][O][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9,626 | CC(C)(C)C1=CC=CC=C1OCCN2CCC(CC2)N(C)S(=O)(=O)C3=CN(N=C3)C | MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPAS... | 1 | 2.016554 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C] |
1,200 | CC1=CC=C(C=C1)OCC2=C(C=CS2)S(=O)(=O)NC3=C(C(=NO3)C)Br | METLCLRASFWLALVGCVISDNPERYSTNLSNHVDDFTTFRGTELSFLVTTHQPTNLVLPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFDHNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYRGEQHKTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWF... | 1 | 2.920819 | [C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][Branch1][=Branch1][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][Br] |
53 | CN(CCCCNC(=O)C1=CC2=CC=CC=C2N1)C3CC4=C5C(=CC=C4)NC(=O)N5C3 | MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGV... | 1 | 4.275724 | [C][N][Branch2][Ring1][#Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring1][=Branch2][C][Ring1][=N] |
6,736 | C1CN(C2=CC=CC=C21)CCN3CCOC(C3)COC4=CC=CC=C4 | MVNLGTAVRSLLVHLIGLLVWQFDISISPVAAIVTDTFNSSDGGRLFQFPDGVQNWPALSIVVIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDESKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYFLTIYVLRRQTLMLLRGHTEEELRNISLNFLKCCCKKGDEEENAPNPNPDQKPRRKKKEKRPRGTMQAINNEKKASKVLGIVFFV... | 1 | 2.171598 | [C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][N][C][C][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
4.8 | CC(C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)O)CC6=CC=C(C=C6)O)O | MEPLFPASTPSWNASSPGAASGGGDNRTLVGPAPSAGARAVLVPVLYLLVCAAGLGGNTLVIYVVLRFAKMKTVTNIYILNLAVADVLYMLGLPFLATQNAASFWPFGPVLCRLVMTLDGVNQFTSVFCLTVMSVDRYLAVVHPLSSARWRRPRVAKLASAAAWVLSLCMSLPLLVFADVQEGGTCNASWPEPVGLWGAVFIIYTAVLGFFAPLLVICLCYLLIVVKVRAAGVRVGCVRRRSERKVTRMVLVVVLVFAGCWLPFFTVNIVNLAVALPQEPASAGLYFFVVILSYANSCANPVLYGFLSDNFRQSFQKVLC... | 1 | 5.318759 | [C][C][Branch2][=Branch2][=C][C][C][=Branch1][C][=O][N][C][Branch2][Branch2][Branch2][C][=Branch1][C][=O][N][C][Branch2][#Branch1][#Branch2][C][S][S][C][C][Branch2][=Branch1][P][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branc... |
0.6 | CCCCOC(=O)NS(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)CN3C(=NC(=C3C(=O)OCC4=CC=CC=C4OC5=CC=CC=C5)CC)CCC)F | MILNSSTEDGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLLAGLASLPAIIHRNVFFIENTNITVCAFHYESQNSTLPIGLGLTKNILGFLFPFLIILTSYTLIWKALKKAYEIQKNKPRNDDIFKIIMAIVLFFFFSWIPHQIFTFLDVLIQLGIIRDCRIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKRYFLQLLKYI... | 1 | 6.221849 | [C][C][C][C][O][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch2][Ring2][C][=N][C][=Branch2][Ring1][O][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1... |
12 | CCN1CCN(CC1)C2=NC3=C(O2)C=CC=C3S(=O)(=O)C4=CC=CC5=CC=CC=C54 | MVPEPGPTANSTPAWGAGPPSAPGGSGWVAAALCVVIALTAAANSLLIALICTQPALRNTSNFFLVSLFTSDLMVGLVVMPPAMLNALYGRWVLARGLCLLWTAFDVMCCSASILNLCLISLDRYLLILSPLRYKLRMTPLRALALVLGAWSLAALASFLPLLLGWHELGHARPPVPGQCRLLASLPFVLVASGLTFFLPSGAICFTYCRILLAARKQAVQVASLTTGMASQASETLQVPRTPRPGVESADSRRLATKHSRKALKASLTLGILLGMFFVTWLPFFVANIVQAVCDCISPGLFDVLTWLGYCNSTMNPIIY... | 1 | 4.920819 | [C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
36 | CC1=CC(=CC(=C1)C2=C(C3=CC=CC=C3N2)CCNCCCCC4=CC=C(C=C4)S(=O)(=O)N)C | MANNASLEQDQNHCSAINNSIPLTQGKLPTLTLSGKIRVTVTFFLFLLSTAFNASFLVKLQRWTQKRKKGKKLSRMKVLLKHLTLANLLETLIVMPLDGMWNITVQWYAGEFLCKVLSYLKLFSMYAPAFMMVVISLDRSLAVTQPLAVQSKSKLERSMTSLAWILSIVFAGPQLYIFRMIYLADGSGPAVFSQCVTHCSFPQWWHEAFYNFFTFSCLFIIPLLIMLICNAKIIFALTRVLHQDPRKLQLNQSKNNIPRARLRTLKMTVAFGTSFVICWTPYYVLGIWYWFDPEMLNRVSEPVNHFFFLFAFLNPCFDPL... | 1 | 4.443697 | [C][C][=C][C][=Branch2][Ring2][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C] |
3,257 | CNC1CC2=C3C(=CC=C2)N=CN3C1 | MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPAS... | 0 | 2.487182 | [C][N][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch2][C][Ring1][N] |
345 | CC1=NN(C2=C1C3C(C2)C3(C)C)C(=O)C=CC4=CC=NC=C4 | MATALPPRLQPVRGNETLREHYQYVGKLAGRLKEASEGSTLTTVLFLVICSFIVLENLMVLIAIWKNNKFHNRMYFFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMFVALGASTCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLGALPILGWNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIYFLVKSSSRKVANHNNSERSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQACPILFKAQWFIVLAVLNSAMNPVIYTLASKEMRRAFFRLVCNCLVRG... | 1 | 3.462181 | [C][C][=N][N][Branch2][Ring1][Ring1][C][=C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
102 | CCC(=O)NCC1(CCCC1)C2=CN(C3=C2C=C(C=C3)OC)C | MSENGSFANCCEAGGWAVRPGWSGAGSARPSRTPRPPWVAPALSAVLIVTTAVDVVGNLLVILSVLRNRKLRNAGNLFLVSLALADLVVAFYPYPLILVAIFYDGWALGEEHCKASAFVMGLSVIGSVFNITAIAINRYCYICHSMAYHRIYRRWHTPLHICLIWLLTVVALLPNFFVGSLEYDPRIYSCTFIQTASTQYTAAVVVIHFLLPIAVVSFCYLRIWVLVLQARRKAKPESRLCLKPSDLRSFLTMFVVFVIFAICWAPLNCIGLAVAINPQEMAPQIPEGLFVTSYLLAYFNSCLNAIVYGLLNQNFRREYK... | 1 | 3.9914 | [C][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=C][N][Branch1][#C][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C] |
55,300 | [Li+].[Li+].CC(C)CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)O)C(=O)N4CCCC4C(=O)NC(CCCCNC(=O)C5=CC(=C(C=C5)C6=C7C=CC(=N)C(=C7OC8=C6C=CC(=C8S(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O)C(=O)NCC(=O)O)CC(=O)N | MRLSAGPDAGPSGNSSPWWPLATGAGNTSREAEALGEGNGPPRDVRNEELAKLEIAVLAVTFAVAVLGNSSVLLALHRTPRKTSRMHLFIRHLSLADLAVAFFQVLPQMCWDITYRFRGPDWLCRVVKHLQVFGMFASAYMLVVMTADRYIAVCHPLKTLQQPARRSRLMIAAAWVLSFVLSTPQYFVFSMIEVNNVTKARDCWATFIQPWGSRAYVTWMTGGIFVAPVVILGTCYGFICYNIWCNVRGKTASRQSKGAEQAGVAFQKGFLLAPCVSSVKSISRAKIRTVKMTFVIVTAYIVCWAPFFIIQMWSVWDPMS... | 0 | 1.257275 | [Li+1].[Li+1].[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][N][Branch2][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch2][C][S][S][C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2]... |
4,120 | C1CCCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=CC=C4 | MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTS... | 1 | 2.385103 | [C][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][N][C][=N][C][=Branch1][O][=N][C][=C][Ring1][=Branch1][N][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
0.46 | CCC(C)C(C(=O)NC1CCC(=O)NCC(NC(=O)C2CCCN2C(=O)C(CCC(=O)NCC(NC(=O)C3CCCN3C1=O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)CNC(CC5=CC=C(C=C5)O)C(=O)N)NC(=O)C(C(C)CC)N)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)CNC(CC7=CC=C(C=C7)O)C(=O)N)N | MNSTLFSQVENHSVHSNFSEKNAQLLAFENDDCHLPLAMIFTLALAYGAVIILGVSGNLALIIIILKQKEMRNVTNILIVNLSFSDLLVAIMCLPFTFVYTLMDHWVFGEAMCKLNPFVQCVSITVSIFSLVLIAVERHQLIINPRGWRPNNRHAYVGIAVIWVLAVASSLPFLIYQVMTDEPFQNVTLDAYKDKYVCFDQFPSDSHRLSYTTLLLVLQYFGPLCFIFICYFKIYIRLKRRNNMMDKMRDNKYRSSETKRINIMLLSIVVAFAVCWLPLTIFNTVFDWNHQIIATCNHNLLFLLCHLTAMISTCVNPIFY... | 1 | 6.337242 | [C][C][C][Branch1][C][C][C][Branch3][Ring1][C][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][O][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][=Branch2][Branch2][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C]... |
1,600 | CN(C1=CC=CC=C1C2=CC=CC=C2)C(=O)N3CCN4C(=C(N(C4=O)C5CC5C6=CC=CC=C6)O)C3 | MAAARPARGPELPLLGLLLLLLLGDPGRGAASSGNATGPGPRSAGGSARRSAAVTGPPPPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVI... | 1 | 2.79588 | [C][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch2][Ring1][#Branch2][=C][Branch2][Ring1][Branch1][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring2] |
175 | CC(C)(C)CC1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)N)C(=O)NC(CC6=CC7=CC=CC=C7C=C6)C(=O)N | MDMLHPSSVSTTSEPENASSAWPPDATLGNVSAGPSPAGLAVSGVLIPLVYLVVCVVGLLGNSLVIYVVLRHTASPSVTNVYILNLALADELFMLGLPFLAAQNALSYWPFGSLMCRLVMAVDGINQFTSIFCLTVMSVDRYLAVVHPTRSARWRTAPVARTVSAAVWVASAVVVLPVVVFSGVPRGMSTCHMQWPEPAAAWRAGFIIYTAALGFFGPLLVICLCYLLIVVKVRSAGRRVWAPSCQRRRRSERRVTRMVVAVVALFVLCWMPFYVLNIVNVVCPLPEEPAFFGLYFLVVALPYANSCANPILYGFLSYRF... | 1 | 3.756962 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][N][C][S][S][C][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C]... |
21 | CC1=CC(=CC(=C1)C(=O)N2CCC(CC2CC3=CC=C(C=C3)C#N)NCC4=CC=NC5=CC=CC=C45)C | MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAF... | 1 | 4.677781 | [C][C][=C][C][=Branch2][Branch1][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][N][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C] |
3.5 | C1CN(CCC1N2CCC(C(C2)CO)CC3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC5=C(C=C4)N=CC=C5 | MTTSLDTVETFGTTSYYDDVGLLCEKADTRALMAQFVPPLYSLVFTVGLLGNVVVVMILIKYRRLRIMTNIYLLNLAISDLLFLVTLPFWIHYVRGHNWVFGHGMCKLLSGFYHTGLYSEIFFIILLTIDRYLAIVHAVFALRARTVTFGVITSIVTWGLAVLAALPEFIFYETEELFEETLCSALYPEDTVYSWRHFHTLRMTIFCLVLPLLVMAICYTGIIKTLLRCPSKKKYKAIRLIFVIMAVFFIFWTPYNVAILLSSYQSILFGNDCERSKHLDLVMLVTEVIAYSHCCMNPVIYAFVGERFRKYLRHFFHRHL... | 1 | 5.455932 | [C][C][N][Branch2][Ring2][Ring1][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][Branch1][Ring2][C][Ring1][=Branch1][C][O][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=C][C][=C][Ring1][B... |
24 | C1CCC2(C1)CC(=O)N(C(=O)C2)CCN3CCN(CC3)C4=C(C=C(C=C4)F)F | MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPAS... | 1 | 4.619789 | [C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][=Branch2][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F] |
6.79 | C1CN(CCN1CCNC(=O)C2=CC=NC=C2)C3=CC=CC=C3Cl | MVNLGNAVRSLLMHLIGLLVWQFDISISPVAAIVTDTFNSSDGGRLFQFPDGVQNWPALSIVVIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDESKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYFLTIYVLRRQTLMLLRGHTEEELANMSLNFLNCCCKKNGGEEENAPNPNPDQKPRRKKKEKRPRGTMQAINNEKKASKVLGIVFF... | 1 | 5.16813 | [C][C][N][Branch2][Ring1][Branch1][C][C][N][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
332 | CCCCC=CC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O | MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLP... | 1 | 3.478862 | [C][C][C][C][C][=C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][N][=C][N][Ring1][Branch2][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O] |
10,000 | CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCOCC5)C=C2.[Cl-] | METPNTTEDYDTTTEFDYGDATPCQKVNERAFGAQLLPPLYSLVFVIGLVGNILVVLVLVQYKRLKNMTSIYLLNLAISDLLFLFTLPFWIDYKLKDDWVFGDAMCKILSGFYYTGLYSEIFFIILLTIDRYLAIVHAVFALRARTVTFGVITSIIIWALAILASMPGLYFSKTQWEFTHHTCSLHFPHESLREWKLFQALKLNLFGLVLPLLVMIICYTGIIKILLRRPNEKKSKAVRLIFVIMIIFFLFWTPYNLTILISVFQDFLFTHECEQSRHLDLAVQVTEVIAYTHCCVNPVIYAFVGERFRKYLRQLFHRRV... | 0 | 2 | [C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring... |
10,000 | CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl | MVNLGNAVRSLLMHLIGLLVWQFDISISPVAAIVTDTFNSSDGGRLFQFPDGVQNWPALSIVVIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDESKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYFLTIYVLRRQTLMLLRGHTEEELANMSLNFLNCCCKKNGGEEENAPNPNPDQKPRRKKKEKRPRGTMQAINNEKKASKVLGIVFF... | 0 | 2 | [C][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl] |
2.3 | C1CN(CC1COCC2=CC=CC=C2)CCC3=CNC4=C3C=C(C=C4)N5C=NN=C5 | MSPLNQSAEGLPQEASNRSLNATETSEAWDPRTLQALKISLAVVLSVITLATVLSNAFVLTTILLTRKLHTPANYLIGSLATTDLLVSILVMPISIAYTITHTWNFGQILCDIWLSSDITCCTASILHLCVIALDRYWAITDALEYSKRRTAGHAATMIAIVWAISICISIPPLFWRQAKAQEEMSDCLVNTSQISYTIYSTCGAFYIPSVLLIILYGRIYRAARNRILNPPSLYGKRFTTAHLITGSAGSSLCSLNSSLHEGHSHSAGSPLFFNHVKIKLADSALERKRISAARERKATKILGIILGAFIICWLPFFVV... | 1 | 5.638272 | [C][C][N][Branch1][S][C][C][Ring1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1] |
98 | CCCCC(C(=O)NC1CCC(=O)NCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C | MVNSTHRGMHTSLHLWNRSSYRLHSNASESLGKGYSDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAVIICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTGAIRQGANMKGAITLTILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSIIDPLIYALRSQELRKTFKEIICCY... | 1 | 4.008774 | [C][C][C][C][C][Branch2][Branch2][Ring2][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Ring2][Ring1][#Branch1][=O][C][C][N][C][C]... |
104,000 | CC(C)CN1C(=O)CN(C(=O)C2=C1N=CN2)C | MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLP... | 0 | 0.982967 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][N][=C][N][Ring1][Branch1][C] |
22,000 | C1CN(CCN1CCO)C2CC(C3=C2C=CC(=C3)F)C4=CC=C(C=C4)F.Cl.Cl | MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPD... | 0 | 1.657577 | [C][C][N][Branch1][=Branch2][C][C][N][Ring1][=Branch1][C][C][O][C][C][C][Branch1][=C][C][=C][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F].[Cl].[Cl] |
30 | COC1=CC(=C(C=C1)OC)S(=O)(=O)N2CCC3(CC2)C4C(CN3C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C(=O)N(C4=O)C6=CC=CC=C6 | MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAF... | 1 | 4.522879 | [C][O][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch2][Ring2][Branch1][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1]... |
67.61 | C1CC2CC3CC1N2C(C3NCC4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=CC=C6 | MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAF... | 1 | 4.169989 | [C][C][C][C][C][C][C][Ring1][#Branch1][N][Ring1][=Branch1][C][Branch1][=C][C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
48.98 | CC(C)CN1N=C(N=N1)C2=CC(=CC=C2)NC(=O)NC3C(=O)N(C4=CC=CC=C4N(C3=O)C5=CC=CC=C5)CCC(C)(C)C | MSHSPARQHLVESSRMDVVDSLLMNGSNITPPCELGLENETLFCLDQPQPSKEWQSALQILLYSIIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSDLMLCLFCMPFNLIPNLLKDFIFGSAVCKTTTYFMGTSVSVSTFNLVAISLERYGAICRPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFTKNNNQTANMCRFLLPSDAMQQSWQTFLLLILFLLPGIVMVVAYGLISLELYQGIKFDASQKKSAKEKKPSTGSSTRYEDSDGCYLQKSRPPRKLELQQLSSGSGGSRLNRIRSSSSAAN... | 1 | 4.309981 | [C][C][Branch1][C][C][C][N][N][=C][Branch1][Branch1][N][=N][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Bran... |
1,995.26 | CC1=NC2=CC=CC(=C2C=C1)C3=NN=C(N3C)SCCCN4CC5CC5(C4)C6=CC=C(C=C6)C(C)(C)C | MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPD... | 1 | 2.700001 | [C][C][=N][C][=C][C][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=N][N][=C][Branch1][Branch1][N][Ring1][Branch1][C][S][C][C][C][N][C][C][C][C][Ring1][Ring1][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
603 | CN1C2=C(C(=CC=C2)OC)C(=N1)NS(=O)(=O)C3=C(C(=CC=C3)Cl)Cl | MNPTDIADTTLDESIYSNYYLYESIPKPCTKEGIKAFGELFLPPLYSLVFVFGLLGNSVVVLVLFKYKRLRSMTDVYLLNLAISDLLFVFSLPFWGYYAADQWVFGLGLCKMISWMYLVGFYSGIFFVMLMSIDRYLAIVHAVFSLRARTLTYGVITSLATWSVAVFASLPGFLFSTCYTERNHTYCKTKYSLNSTTWKVLSSLEINILGLVIPLGIMLFCYSMIIRTLQHCKNEKKNKAVKMIFAVVVLFLGFWTPYNIVLFLETLVELEVLQDCTFERYLDYAIQATETLAFVHCCLNPIIYFFLGEKFRKYILQLFK... | 1 | 3.219683 | [C][N][C][=C][Branch1][O][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][Ring2][=N][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][Cl] |
137 | CCCC1C(=O)NCC=CC2=CC=CC=C2OCCNC(C(=O)NC(C(=O)N1)C(C)C)CC3=CC=C(C=C3)O | MGSPWNGSDGPEGAREPPWPALPPCDERRCSPFPLGALVPVTAVCLCLFVVGVSGNVVTVMLIGRYRDMRTTTNLYLGSMAVSDLLILLGLPFDLYRLWRSRPWVFGPLLCRLSLYVGEGCTYATLLHMTALSVERYLAICRPLRARVLVTRRRVRALIAVLWAVALLSAGPFLFLVGVEQDPGISVVPGLNGTARIASSPLASSPPLWLSRAPPPSPPSGPETAEAAALFSRECRPSPAQLGALRVMLWVTTAYFFLPFLCLSILYGLIGRELWSSRRPLRGPAASGRERGHRQTVRVLLVVVLAFIICWLPFHVGRII... | 1 | 3.863279 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O] |
1,000 | CCCCN1C2=C(C(=O)N(C1=O)CCCC)N3CCCN(C3=N2)C4=CC=C(C=C4)OCCN5CCCCC5 | MQLETQDALYVALELVIAALAVAGNVLVCAAVGASSALQTPTNYFLVSLATADVAVGLFAIPFAITISLGFCTDFHSCLFLACFVLVLTQSSIFSLLAVAVDRYLAIRVPLRYKGLVTGTRARGIIAVLWVLAFGIGLTPFLGWNSKDRATSNCTEPGDGITNKSCCPVKCLFENVVPMSYMVYFNFFGCVLPPLLIMMVIYIKIFMVACKQLQHMELMEHSRTTLQREIHAAKSLAMIVGIFALCWLPVHAINCITLFHPALAKDKPKWVMNVAILLSHANSVVNPIVYAYRNRDFRYSFHRIISRYVLCQTDTKGGSG... | 0 | 3 | [C][C][C][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C][C][C][N][C][C][C][N][Branch1][Branch2][C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
30,000 | CCOC(=O)C1=CN=C(N2C1=NC(=N2)C3=CC=CO3)NN4CCOCC4 | MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE | 0 | 1.522879 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][Ring1][=Branch1][=N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][N][N][C][C][O][C][C][Ring1][=Branch1] |
2,004 | CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O | MVNLRNAVHSFLVHLIGLLVWQCDISVSPVAAIVTDIFNTSDGGRFKFPDGVQNWPALSIVIIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDEEKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYCLTIYVLRRQALMLLHGHTEEPPGLSLDFLKCCKRNTAEEENSANPNQDQNARRRKKKERRPRGTMQAINNERKASKVLGIVFFVF... | 1 | 2.698102 | [C][N][Branch1][C][C][C][C][Branch1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O] |
4,000 | C1=CC=C(C=C1)C2=NSC(=N2)NC(=O)NC3=CC=CC=C3 | MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE | 1 | 2.39794 | [C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
0.73 | COC12CCC3(CC1C(CCC4=CC=CC=C4)O)C5CC6=C7C3(C2OC7=C(C=C6)O)CCN5CC8CC8 | MDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGY... | 1 | 6.136677 | [C][O][C][C][C][C][Branch2][Ring1][Ring1][C][C][Ring1][=Branch1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][Ring2][Ring1][C][Branch1][P][C][Ring2][Ring1][=Branch1][O][C][Ring1][Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch2][O][C][C][N][Ring1][#C][C][C][C][C][Ring1][Ring1] |
10,000 | CCC1C2=C(CC3N1CCC4=CC5=C(C=C34)OCO5)C6=CC=CC=C6N2 | MVFLSGNASDSSNCTQPPAPVNISKAILLGVILGGLILFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEVLGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGLMALLCVWALSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYLPLAIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNAPAGGSGMASAKTKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSC... | 0 | 2 | [C][C][C][C][=C][Branch2][Ring1][=Branch2][C][C][N][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1] |
17,000 | CCCCCCCCCCC#CC(C1=CC=CC=C1C2=CC(=C(C=C2)OC3=CC(=CC=C3)OCC)S(=O)(=O)[O-])O | MGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRR... | 0 | 1.769551 | [C][C][C][C][C][C][C][C][C][C][C][#C][C][Branch2][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][=Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O] |
0.1585 | C1CC(C2=C(C1)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3)CN | MVPEPGPTANSTPAWGAGPPSAPGGSGWVAAALCVVIALTAAANSLLIALICTQPALRNTSNFFLVSLFTSDLMVGLVVMPPAMLNALYGRWVLARGLCLLWTAFDVMCCSASILNLCLISLDRYLLILSPLRYKLRMTPLRALALVLGAWSLAALASFLPLLLGWHELGHARPPVPGQCRLLASLPFVLVASGLTFFLPSGAICFTYCRILLAARKQAVQVASLTTGMASQASETLQVPRTPRPGVESADSRRLATKHSRKALKASLTLGILLGMFFVTWLPFFVANIVQAVCDCISPGLFDVLTWLGYCNSTMNPIIY... | 1 | 6.799971 | [C][C][C][Branch2][Ring1][#C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N] |
2.1 | COC1=C(C(=CC(=C1)Br)C(=O)NCCCCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl)OC | MAPLSQISTHLNSTCGAENSTGVNRARPHAYYALSYCALILAIIFGNGLVCAAVLRERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPSICSISNPDFVIYSSVVSFYVPFGVTVLVYARIYIVLRQRQRKRILTRQNSQCISIRPGFPQQSSCLRLHPIRQFSIRARFLSDATGQMEHIEDKQYPQKCQDPLLSHLQPPSPGQTHGGLKRYYSICQDTALRHPSLEGGA... | 1 | 5.677781 | [C][O][C][=C][Branch2][Ring2][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Br][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][Cl][O][C] |
14 | CC1=NN(C=C1)C2=CC(=C(C=C2)C(=O)N3CCC(C(=CC(=O)NCC4=NC=CN=C4)C5=CC=CC=C53)(F)F)Cl | MLMASTTSAVPGHPSLPSLPSNSSQERPLDTRDPLLARAELALLSIVFVAVALSNGLVLAALARRGRRGHWAPIHVFIGHLCLADLAVALFQVLPQLAWKATDRFRGPDALCRAVKYLQMVGMYASSYMILAMTLDRHRAICRPMLAYRHGSGAHWNRPVLVAWAFSLLLSLPQLFIFAQRNVEGGSGVTDCWACFAEPWGRRTYVTWIALMVFVAPTLGIAACQVLIFREIHASLVPGPSERPGGRRRGRRTGSPGEGAHVSAAVAKTVRMTLVIVVVYVLCWAPFFLVQLWAAWDPEAPLEGAPFVLLMLLASLNSCT... | 1 | 4.853872 | [C][C][=N][N][Branch1][Branch1][C][=C][Ring1][Branch1][C][=C][C][=Branch2][Branch1][Ring2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][C][=Branch1][S][=C][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ri... |
7 | CC(C(=O)N1CCN(CC1)CCCOC2=CC(=C(C=C2)C3=NOC(=N3)CC4CCCC4)F)NC(=O)C(C)(C)C | MERAPPDGLMNASGTLAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCASSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMALVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGREAGPEPPPDAQPSPPPAPPSCWGCWPKGHGEAMPLHRYGVGEAGPGVEAGEAALGGGSGGGAAASPTSSSGSSSRGTERPRSL... | 1 | 5.154902 | [C][C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][O][C][=C][C][=Branch2][Ring1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch1][F][N][C][=Branch1][C][=O][C][Branch1][C]... |
7 | C1CCC(C1)NC(=O)C2CCN(CC2)CC3=CC(=CC=C3)NC(=O)C4=NC=CC(=C4)C(F)(F)F | MDLHLFDYSEPGNFSDISWPCNSSDCIVVDTVMCPNMPNKSVLLYTLSFIYIFIFVIGMIANSVVVWVNIQAKTTGYDTHCYILNLAIADLWVVLTIPVWVVSLVQHNQWPMGELTCKVTHLIFSINLFGSIFFLTCMSVDRYLSITYFTNTPSSRKKMVRRVVCILVWLLAFCVSLPDTYYLKTVTSASNNETYCRSFYPEHSIKEWLIGMELVSVVLGFAVPFSIIAVFYFLLARAISASSDQEKHSSRKIIFSYVVVFLVCWLPYHVAVLLDIFSILHYIPFTCRLEHALFTALHVTQCLSLVHCCVNPVLYSFINR... | 1 | 5.154902 | [C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
284 | COCC1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)Cl)O)O | MGSSVYITVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGVRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDGNSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCRHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFQAGGSSAWALA... | 1 | 3.546682 | [C][O][C][C][C][Branch2][Ring1][=N][C][Branch2][Ring1][Branch2][C][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][Cl][O][O] |
85 | C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NCCCCCCCCCCC3=CN=CN3 | MERAPPDGLMNASGALAGEAAAAAGGARTFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGVFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMVLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGAREAGPDPLPEAQSSPPQPPPGCWGCWPKGQGESMPLHRYGVGEAGPGAEAGEAALGGGSGAAASPTSSSGSSSRGTERPRSL... | 1 | 4.070581 | [C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][C][C][=C][N][=C][N][Ring1][Branch1] |
2 | COC1=CC=C(C=C1)C2=C(C(=NN2C3=C(C=C(C=C3)Cl)Cl)C(=O)NN4CCCC4)C#N | MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIH... | 1 | 5.69897 | [C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][Ring1][C][=Branch2][Ring1][Ring1][=N][N][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][C][=Branch1][C][=O][N][N][C][C][C][C][Ring1][Branch1][C][#N] |
49 | CC1CCC(CN1C(=O)C2=CC=CC=C2N3N=CC=N3)OC4=NC=CC(=C4)C#C | MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVL... | 1 | 4.309804 | [C][C][C][C][C][Branch2][Ring1][Branch2][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=N][Ring1][Branch1][O][C][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#C] |
1.14 | C1CC1CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)NC(=O)CCC7=CC8=CC=CC=C8C=N7 | MDSSAGPGNISDCSDPLAPASCSPAPGSWLNLSHVDGNQSDPCGPNRTGLGGSHSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGNILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHF... | 1 | 5.943095 | [C][C][C][Ring1][Ring1][C][N][C][C][C][C][C][Branch2][Ring1][S][C][C][C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][Ring1][#Branch2][C][C][=C][Ring1][#Branch2][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][Ring1][#C][O][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Bra... |
358 | C1CN(CC2=CC=CC=C21)CCCC(=O)C3=CC=C(C=C3)O | MALSYRVSELQSTIPEHILQSTFVHVISSNWSGLQTESIPEEMKQIVEEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIMHLCAISVDRYIAIKKPIQANQYNSRATAFIKITVVWLISIGIAIPVPIKGIETDVDNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAYLVKNKPPQRLTWLTVSTVFQRDETPCSSPEKVAMLDGSRKDKALPNSGDETLMRRTSTIGKKSVQTISNEQ... | 1 | 3.446117 | [C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O] |
21.9 | CC1=NC(=CS1)C#CC2=CC(=NOCCOCCF)CCC2 | MVLLLILSVLLLKEDVRGSAQSSERRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEEEEGLVRCVDGSSSFRSKKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYKIYSNAGEQSFDKLLKKLRSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREA... | 1 | 4.659556 | [C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][#C][C][=C][C][=Branch1][=Branch2][=N][O][C][C][O][C][C][F][C][C][C][Ring1][=C] |
52 | COC(=O)C1=C(C=CC=C1F)C2=CC(=C(C=C2)CNC3=NC=C(C=C3)C(=O)N4CCN(CC4)CC(F)(F)F)F | MASSWPPLELQSSNQSQLFPQNATACDNAPEAWDLLHRVLPTFIISICFFGLLGNLFVLLVFLLPRRQLNVAEIYLANLAASDLVFVLGLPFWAENIWNQFNWPFGALLCRVINGVIKANLFISIFLVVAISQDRYRVLVHPMASRRQQRRRQARVTCVLIWVVGGLLSIPTFLLRSIQAVPDLNITACILLLPHEAWHFARIVELNILGFLLPLAAIVFFNYHILASLRTREEVSRTRCGGRKDSKTTALILTLVVAFLVCWAPYHFFAFLEFLFQVQAVRGCFWEDFIDLGLQLANFFAFTNSSLNPVIYVFVGRLFR... | 1 | 4.283997 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=Branch2][Ring2][O][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][C][F][Br... |
10,000 | CC1=NOC(=N1)C2=CC=CC=C2C(=O)NC3CCCC3NC4=NC=C(C=N4)C(F)(F)F | MSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPVSQPRGPGQPTKSRMSAVAAEIKQIRARRKTARMLMIVLLVFAICYLPI... | 0 | 2 | [C][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][C][=N][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
420 | COC1=CC2=C(C=C1)C3=C(CN(CC3)C(=O)C4=CC=CC=C4)C(=O)O2 | MGNRSTADADGLLAGRGPAAGASAGASAGLAGQGAAALVGGVLLIGAVLAGNSLVCVSVATERALQTPTNSFIVSLAAADLLLALLVLPLFVYSEVQGGAWLLSPRLCDALMAMDVMLCTASIFNLCAISVDRFVAVAVPLRYNRQGGSRRQLLLIGATWLLSAAVAAPVLCGLNDVRGRDPAVCRLEDRDYVVYSSVCSFFLPCPLMLLLYWATFRGLQRWEVARRAKLHGRAPRRPSGPGPPSPTPPAPRLPQDPCGPDCAPPAPGLPRGPCGPDCAPAAPGLPPDPCGPDCAPPAPGLPQDPCGPDCAPPAPGLPRG... | 1 | 3.376751 | [C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1] |
42,000 | CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C=CC(=O)O | MGSSVYITVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGVRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDGNSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCRHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFQAGGSSAWALA... | 0 | 1.376751 | [C][N][C][=Branch2][Ring1][=Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][=C][C][=Branch1][C][=O][O] |
13,000 | C1CN=C(NC1CN2CCN(CC2)C3=CC=CC=C3)C4=CC=CC=C4 | MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGV... | 0 | 1.886057 | [C][C][N][=C][Branch2][Ring1][Branch2][N][C][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
490 | C1=CC2=C(C=C1F)C(=CN2)CCOC3=NC4=C(C(=N3)N)N=CN4C5C(C(C(O5)CO)O)O | MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE | 1 | 3.309804 | [C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][Branch1][=C][N][Ring1][Branch2][C][C][O][C][=N][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][N][=C][N][Ring1][Branch2][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O] |
284 | CC(C1=CNC2=CC=CC=C21)C(C(=O)NC(CCCCN)C(=O)OC(C)(C)C)N3CCN(C3=O)CCCC4=CC=CC=C4 | MEPLFPASTPSWNASSPGAASGGGDNRTLVGPAPSAGARAVLVPVLYLLVCAAGLGGNTLVIYVVLRFAKMKTVTNIYILNLAVADVLYMLGLPFLATQNAASFWPFGPVLCRLVMTLDGVNQFTSVFCLTVMSVDRYLAVVHPLSSARWRRPRVAKLASAAAWVLSLCMSLPLLVFADVQEGGTCNASWPEPVGLWGAVFIIYTAVLGFFAPLLVICLCYLLIVVKVRAAGVRVGCVRRRSERKVTRMVLVVVLVFAGCWLPFFTVNIVNLAVALPQEPASAGLYFFVVILSYANSCANPVLYGFLSDNFRQSFQKVLC... | 1 | 3.546682 | [C][C][Branch1][=C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Bra... |
41 | C1CC(C(C1)NC(=O)C2=CC=CC=C2N3N=CC=N3)NC4=NC5=C(S4)N=CC=C5 | MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVL... | 1 | 4.387216 | [C][C][C][Branch2][Ring1][O][C][Branch1][Ring2][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=N][Ring1][Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][=C][C][=C][Ring1][#Branch1] |
10,000 | CCCN1CCOC2C1COC3=C2C=C(C=C3)O | MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGV... | 0 | 2 | [C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][O][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O] |
2,000 | C1CN(CCC1N2C3=CC=CC=C3CNS2(=O)=O)CCC(C4=CC=CC=C4)C5=CC=CC=C5 | MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAF... | 0 | 2.69897 | [C][C][N][Branch2][Ring1][Branch2][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][S][Ring1][#Branch2][=Branch1][C][=O][=O][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
0.001 | C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)N | MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSW... | 1 | 9 | [C][C][C][Branch2][Ring1][O][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][... |
260.71 | CC1C(C2=CC3=C(C=C2OC1NCCC4=CC=CC=C4)OCO3)C5=CC(=C(C(=C5)OC)OC)OC | MMPFCHNIINISCVKNNWSNDVRASLYSLMVLIILTTLVGNLIVIVSISHFKQLHTPTNWLIHSMATVDFLLGCLVMPYSMVRSAEHCWYFGEVFCKIHTSTDIMLSSASIFHLSFISIDRYYAVCDPLRYKAKMNILVICVMIFISWSVPAVFAFGMIFLELNFKGAEEIYYKHVHCRGGCSVFFSKISGVLTFMTSFYIPGSIMLCVYYRIYLIAKEQARLISDANQKLQIGLEMKNGISQSKERKAVKTLGIVMGVFLICWCPFFICTVMDPFLHYIIPPTLNDVLIWFGYLNSTFNPMVYAFFYPWFRKALKMMLF... | 1 | 3.583842 | [C][C][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring2][Ring1][C][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C] |
126 | CC1=C(C=CN=C1C)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3CC4=CC5=C(C=C4CN3C(=O)C6=NN(C=C6)C)OC(CO5)C7=CC=C(C=C7)OCC8=CC(=C(C=C8)Cl)Cl | MAGAPGPLRLALLLLGMVGRAGPRPQGATVSLWETVQKWREYRRQCQRSLTEDPPPATDLFCNRTFDEYACWPDGEPGSFVNVSCPWYLPWASSVPQGHVYRFCTAEGLWLQKDNSSLPWRDLSECEESKRGERSSPEEQLLFLYIIYTVGYALSFSALVIASAILLGFRHLHCTRNYIHLNLFASFILRALSVFIKDAALKWMYSTAAQQHQWDGLLSYQDSLSCRLVFLLMQYCVAANYYWLLVEGVYLYTLLAFSVLSEQWIFRLYVSIGWGVPLLFVVPWGIVKYLYEDEGCWTRNSNMNYWLIIRLPILFAIGVN... | 1 | 3.899629 | [C][C][=C][Branch1][Branch2][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=N][N][Branch1... |
3.36 | CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C5CCCN5 | MPPRSLPNLSLPTEASESELEPEVWENDFLPDSDGTTAELVIRCVIPSLYLIIISVGLLGNIMLVKIFLTNSTMRSVPNIFISNLAAGDLLLLLTCVPVDASRYFFDEWVFGKLGCKLIPAIQLTSVGVSVFTLTALSADRYRAIVNPMDMQTSGVVLWTSLKAVGIWVVSVLLAVPEAVFSEVARIGSSDNSSFTACIPYPQTDELHPKIHSVLIFLVYFLIPLVIISIYYYHIAKTLIRSAHNLPGEYNEHTKKQMETRKRLAKIVLVFVGCFVFCWFPNHILYLYRSFNYKEIDPSLGHMIVTLVARVLSFSNSCVN... | 1 | 5.473661 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O... |
1 | CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O | MTLNSSTEDGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNHLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLMAGLASLPAVIYRNVYFIENTNITVCAFHYESQNSTLPIGLGLTKNILGFVFPFLIILTSYTLIWKALKKAYKIQKNTPRNDDIFRIIMAIVLFFFFSWVPHQIFTFLDVLIQLGIIRDCEIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKKYFLQLLKYI... | 1 | 6 | [C][C][C][C][C][=N][C][=C][Branch2][Ring1][Ring2][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O] |
69 | CCC1=NC2=C(C(=N1)C3=CC=CS3)SC=C2 | MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTS... | 1 | 4.161151 | [C][C][C][=N][C][=C][Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1][S][C][=C][Ring1][N] |
850 | CCOC(=O)C1=CC(=C(N=C1)N2CCN(CC2)C(=O)NC3=CC=C(C=C3)Cl)Cl | MQAVDNLTSAPGNTSLCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLKNTVISDLLMILTFPFKILSDAKLGTGPLRTFVCQVTSVIFYFTMYISISFLGLITIDRYQKTTRPFKTSNPKNLLGAKILSVVIWAFMFLLSLPNMILTNRQPRDKNVKKCSFLKSEFGLVWHEIVNYICQVIFWINFLIVIVCYTLITKELYRSYVRTRGVGKVPRKKVNVKVFIIIAVFFICFVPFHFARIPYTLSQTRDVFDCTAENTLFYVKESTLWLTSLNACLDPFIYFFLCKSFRNSLISMLKCPNSAT... | 1 | 3.070581 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring2][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl] |
630 | CC1=NC2=C(C=C1)C(=O)C=C(N2)C3=CC=C(C=C3)F | MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTS... | 1 | 3.200659 | [C][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][=Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F] |
556 | CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC5=CC=CC=C5)O | MEPLFPASTPSWNASSPGAASGGGDNRTLVGPAPSAGARAVLVPVLYLLVCAAGLGGNTLVIYVVLRFAKMKTVTNIYILNLAVADVLYMLGLPFLATQNAASFWPFGPVLCRLVMTLDGVNQFTSVFCLTVMSVDRYLAVVHPLSSARWRRPRVAKLASAAAWVLSLCMSLPLLVFADVQEGGTCNASWPEPVGLWGAVFIIYTAVLGFFAPLLVICLCYLLIVVKVRAAGVRVGCVRRRSERKVTRMVLVVVLVFAGCWLPFFTVNIVNLAVALPQEPASAGLYFFVVILSYANSCANPVLYGFLSDNFRQSFQKVLC... | 1 | 3.254925 | [C][C][Branch2][=N][=C][C][C][=Branch1][C][=O][N][C][Branch2][N][O][C][=Branch1][C][=O][N][C][Branch2][O][=N][C][=Branch1][C][=O][N][C][Branch2][O][C][C][=Branch1][C][=O][N][C][Branch2][#Branch2][Ring2][C][S][S][C][C][Branch2][Branch2][N][C][=Branch1][C][=O][N][C][Branch2][#Branch1][=C][C][=Branch1][C][=O][N][C][Branch... |
207 | CC(C)C1=CC=C(C=C1)CC(C)(C)NCC(C2=CC(=CC3=C2OCC(=O)N3)O)O | MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPARPPSPSPSPVPAPAPPPGPPRPAAAAATAPLANGRAGKRRPSRLVALREQ... | 1 | 3.68403 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][O][O] |
10,000 | C1CC1CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)NC(=O)C7=CC(=C(C=C7)Cl)Cl | MEPLFPAPFWEVIYGSHLQGNLSLLSPNHSLLPPHLLLNASHGAFLPLGLKVTIVGLYLAVCVGGLLGNCLVMYVILRHTKMKTATNIYIFNLALADTLVLLTLPFQGTDILLGFWPFGNALCKTVIAIDYYNMFTSTFTLTAMSVDRYVAICHPIRALDVRTSSKAQAVNVAIWALASVVGVPVAIMGSAQVEDEEIECLVEIPTPQDYWGPVFAICIFLFSFIVPVLVISVCYSLMIRRLRGVRLLSGSREKDRNLRRITRLVLVVVAVFVGCWTPVQVFVLAQGLGVQPSSETAVAILRFCTALGYVNSCLNPILYA... | 0 | 2 | [C][C][C][Ring1][Ring1][C][N][C][C][C][C][C][Branch2][Ring1][S][C][C][C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][Ring1][#Branch2][C][C][=C][Ring1][#Branch2][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][Ring1][#C][O][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Br... |
30,000 | C1=CC=C(C=C1)C(=NOCCCCC(=O)O)C2=NC=NC=C2 | MWPNGSSLGPCFRPTNITLEERRLIASPWFAASFCVVGLASNLLALSVLAGARQGGSHTRSSFLTFLCGLVLTDFLGLLVTGTIVVSQHAALFEWHAVDPGCRLCRFMGVVMIFFGLSPLLLGAAMASERYLGITRPFSRPAVASQRRAWATVGLVWAAALALGLLPLLGVGRYTVQYPGSWCFLTLGAESGDVAFGLLFSMLGGLSVGLSFLLNTVSVATLCHVYHGQEAAQQRPRDSEVEMMAQLLGIMVVASVCWLPLLVFIAQTVLRNPPAMSPAGQLSRTTEKELLIYLRVATWNQILDPWVYILFRRAVLRRLQ... | 0 | 1.522879 | [C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][N][=N][O][C][C][C][C][C][=Branch1][C][=O][O][C][=N][C][=N][C][=C][Ring1][=Branch1] |
1.4 | C1CC2=C(CC1NCC(C3=CC=C(C=C3)Cl)O)C=C(C=C2)C4=C(C=C(C=C4)C(=O)O)F | MAPWPHENSSLAPWPDLPTLAPNTANTSGLPGVPWEAALAGALLALAVLATVGGNLLVIVAIAWTPRLQTMTNVFVTSLAAADLVMGLLVVPPAATLALTGHWPLGATGCELWTSVDVLCVTASIETLCALAVDRYLAVTNPLRYGALVTKRCARTAVVLVWVVSAAVSFAPIMSQWWRVGADAEAQRCHSNPRCCAFASNMPYVLLSSSVSFYLPLLVMLFVYARVFVVATRQLRLLRGELGRFPPEESPPAPSRSLAPAPVGTCAPPEGVPACGRRPARLLPLREHRALCTLGLIMGTFTLCWLPFFLANVLRALGGP... | 1 | 5.853872 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][C][Ring1][=Branch1][N][C][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][C][=C][Branch1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=C][Branch1][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][F] |
39.81 | COC1=C(C(=CC=C1)OC)OCCNCC2COC3=C(O2)C=CC=C3OC | MVLLSENASEGSNCTHPPAPVNISKAILLGVILGGLIIFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEILGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGVRALLCVWVLSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYVPLAIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNVPAEGGGVSSAKNKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSC... | 1 | 4.400008 | [C][O][C][=C][Branch1][O][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][O][C][C][N][C][C][C][O][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][O][C] |
1,000 | C1CN(C2=C1C=C(C=C2)[N+](=O)[O-])C(=O)CN3CCN(CC3)CC4=CC=C(C=C4)Cl | MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPD... | 0 | 3 | [C][C][N][Branch2][Ring1][C][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl] |
12.1 | CCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)SCC3=CC(=CC=C3)Cl | MEVKLEEHFNKTFVTENNTAASQNTASPAWEDYRGTENNTSAARNTAFPVWEDYRGSVDDLQYFLIGLYTFVSLLGFMGNLLILMAVMKKRNQKTTVNFLIGNLAFSDILVVLFCSPFTLTSVLLDQWMFGKAMCHIMPFLQCVSVLVSTLILISIAIVRYHMIKHPISNNLTANHGYFLIATVWTLGFAICSPLPVFHSLVELKETFGSALLSSKYLCVESWPSDSYRIAFTISLLLVQYILPLVCLTVSHTSVCRSISCGLSHKENRLEENEMINLTLHPSKKSRDQAKPPSTQKWSYSFIRKHRRRYSKKTACVLPA... | 1 | 4.917215 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=C][Branch1][Ring2][N][Ring1][#Branch1][S][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl] |
109 | C1CN(CCC1NC(=O)C2=CC=CC=C2)CC3=CC4=C(C=C3)C=C(C=C4)F | MSVGAMKKGVGRAVGLGGGSGCQATEEDPLPNCGACAPGQGGRRWRLPQPAWVEGSSARLWEQATGTGWMDLEASLLPTGPNASNTSDGPDNLTSAGSPPRTGSISYINIIMPSVFGTICLLGIIGNSTVIFAVVKKSKLHWCNNVPDIFIINLSVVDLLFLLGMPFMIHQLMGNGVWHFGETMCTLITAMDANSQFTSTYILTAMAIDRYLATVHPISSTKFRKPSVATLVICLLWALSFISITPVWLYARLIPFPGGAVGCGIRLPNPDTDLYWFTLYQFFLAFALPFVVITAAYVRILQRMTSSVAPASQRSIRLRT... | 1 | 3.962574 | [C][C][N][Branch2][Ring1][Ring1][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][F] |
20 | CN(C1CCC2=C(C3=CC=CC=C3N2C1)CC(=O)O)S(=O)(=O)CC4=CC=C(C=C4)F | MSANATLKPLCPILEQMSRLQSHSNTSIRYIDHAAVLLHGLASLLGLVENGVILFVVGCRMRQTVVTTWVLHLALSDLLASASLPFFTYFLAVGHSWELGTTFCKLHSSIFFLNMFASGFLLSAISLDRCLQVVRPVWAQNHRTVAAAHKVCLVLWALAVLNTVPYFVFRDTISRLDGRIMCYYNVLLLNPGPDRDATCNSRQVALAVSKFLLAFLVPLAIIASSHAAVSLRLQHRGRRRPGRFVRLVAAVVAAFALCWGPYHVFSLLEARAHANPGLRPLVWRGLPFVTSLAFFNSVANPVLYVLTCPDMLRKLRRSLR... | 1 | 4.69897 | [C][N][Branch2][Ring1][N][C][C][C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Ring1][=N][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F] |
1,900 | C1CN(CCN1CC2=C3C=CC=CN3N=C2)C4=CC(=CC=C4)Cl | MDPLNLSWYDDDPESRNWSRPFNGSEGKADRPPYNYYAMLLTLLIFVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPMLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRANLKAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPD... | 1 | 2.721246 | [C][C][N][Branch2][Ring1][Ring2][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=C][Ring1][=Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl] |
1,995.26 | CC(C)OC(=O)C1=CN=C2C(=C1N3CCOCC3)C=NN2CC(C4=CC=CC=C4)Cl | MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLP... | 1 | 2.700001 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=N][N][Ring1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
3,981.07 | CN1CCN(CC1)C(=O)C2=NC3=C(N2)C=C(C=C3)Cl | MERAPPDGPLNASGALAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSAFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMLLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGAREAAGPEPPPEAQPSPPPPPGCWGCWQKGHGEAMPLHRYGVGEAAVGAEAGEATLGGGGGGGSVASPTSSSGSSSRGTERPRSL... | 1 | 2.4 | [C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][Cl] |
1,200 | CC(C)N1CCNC(C1)C(=O)N2CCN(CC2)C(=O)NC3=CC(=C(C=C3)Cl)Cl | MEDNNMLPQFIHGILSTSHSLFTRSIQELDEGATTPYDYDDGEPCHKTSVKQIGAWILPPLYSLVFIFGFVGNMLVIIILIGCKKLKSMTDIYLLNLAISDLLFLLTLPFWAHYAANEWVFGNIMCKVFTGLYHIGYFGGIFFIILLTIDRYLAIVHAVFALKARTVTFGVITSVVTWVVAVFASLPGIIFTKSKQDDHHYTCGPYFTQLWKNFQTIMRNILSLILPLLVMVICYSGILHTLFRCRNEKKRHRAVRLIFAIMIVYFLFWTPYNIVLFLTTFQESLGMSNCVIDKHLDQAMQVTETLGMTHCCINPVIYAF... | 1 | 2.920819 | [C][C][Branch1][C][C][N][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl] |
7,900 | C1CCC(CC1)NC(=O)C2=CC=CN(C2=O)CCN3CCOCC3 | MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKC... | 1 | 2.102373 | [C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1] |
22 | CCCC(C1=NC2=C(C(=N1)N)N=C(N2C)N3N=CC=N3)O | MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTS... | 1 | 4.657577 | [C][C][C][C][Branch2][Ring1][=N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][N][=C][Branch1][Branch1][N][Ring1][Branch2][C][N][N][=C][C][=N][Ring1][Branch1][O] |
100 | CC1CN(CCN1C2=NC=C(C(=N2)C(F)(F)F)C(=O)C)C3=NN=C(C(=C3C)C)CC4=CC=C(C=C4)F | MAAGRPVRGPELAPRRLLQLLLLVLLGGPGRGAALSGNVTGPGPHSASGSSRRDVPVTSPPPPLLSHCGRAAHCEPLRYNVCLGSALPYGATTTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDHFPEGCPNEVQNIKFNSSGQCEAPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRFGEPTSSETLSCVI... | 1 | 4 | [C][C][C][N][Branch2][Ring1][#C][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][#C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Br... |
562 | CC(C)N1CCOC(C1)COC2=CC=CC(=C2)CN3CCOCC3 | MERAPPDGLMNASGTLAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCASSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMALVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGREAGPEPPPDAQPSPPPAPPSCWGCWPKGHGEAMPLHRYGVGEAGPGVEAGEAALGGGSGGGAAASPTSSSGSSSRGTERPRSL... | 1 | 3.250264 | [C][C][Branch1][C][C][N][C][C][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] |
15 | CC1CCC(CN1C(=O)C2=CC=CC=C2N3N=CC=N3)OC4=NC=CC5=CC=CC=C54 | MSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPVSQPRGPGQPTKSRMSAVAAEIKQIRARRKTARMLMIVLLVFAICYLPI... | 1 | 4.823909 | [C][C][C][C][C][Branch2][Ring1][Branch2][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=N][Ring1][Branch1][O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
75 | C1=CC(=CC=C1C(F)(F)F)NC(=O)CCC2=NC(=NO2)C3=C(C=C(C=C3)F)Cl | MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKC... | 1 | 4.124939 | [C][=C][C][=Branch1][=C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][C][C][=N][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][Cl] |
110 | CC1=CC=C(N1C2=C(C(=NN2C3=C(C=C(C=C3)F)F)C(=O)NC4CCCCCC4)C)C | MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKC... | 1 | 3.958607 | [C][C][=C][C][=C][Branch2][Ring2][=C][N][Ring1][Branch1][C][=C][Branch2][Ring2][Branch1][C][=Branch2][Ring1][Ring1][=N][N][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][C] |
2.6 | COC1=CC=CC=C1C2=CC(=NO2)C(=O)NC34CC5CC(C3)CC(C5)C4 | MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKC... | 1 | 5.585027 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2] |
40 | CCN(CC)C(C)(C)CNC1=NN=C(C(=C1)C2=CC=CC=C2)C3=CC=CC=C3 | MNTSVPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPESPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDSEAQAPTKQPPK... | 1 | 4.39794 | [C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=N][N][=C][Branch1][#C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
254 | CC1=CC(=C(C=C1)C)S(=O)(=O)N2CCC3CN(C3C2)C4=NC=CC(=N4)C5=CC=CC=C5 | MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVL... | 1 | 3.595166 | [C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch1][C][Ring1][Ring2][C][Ring1][Branch2][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
164.67 | CN1CCC23C4C5(CCC2(C1CC6=C3C(=C(C=C6)OC)O4)CC5COCC7=CC=C(C=C7)Cl)OC | MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSW... | 1 | 3.783386 | [C][N][C][C][C][C][C][Branch2][Branch1][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][Branch2][C][Ring1][#Branch2][C][C][=C][Ring1][#Branch2][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][S][C][C][Ring1][P][C][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][C] |
6.7 | C1CN(CCC1(C2=CC=C(C=C2)Cl)OC(=O)CCC(=O)OC3(CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F)C5=CC=C(C=C5)Cl)CCCC(=O)C6=CC=C(C=C6)F | MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPD... | 1 | 5.173925 | [C][C][N][Branch2][=Branch1][=Branch2][C][C][C][Ring1][=Branch1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Branch2][Ring1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1... |
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