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
|
MANSASPEQNQNHCSAINNSIPLMQGNLPTLTLSGKIRVTVTFFLFLLSATFNASFLLKLQKWTQKKEKGKKLSRMKLLLKHLTLANLLETLIVMPLDGMWNITVQWYAGELLCKVLSYLKLFSMYAPAFMMVVISLDRSLAITRPLALKSNSKVGQSMVGLAWILSSVFAGPQLYIFRMIHLADSSGQTKVFSQCVTHCSFSQWWHQAFYNFFTFSCLFIIPLFIMLICNAKIIFTLTRVLHQDPHELQLNQSKNNIPRARLKTLKMTVAFATSFTVCWTPYYVLGIWYWFDPEMLNRLSDPVNHFFFLFAFLNPCFDPLIYGYFSL
| 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
|
MVPEPGPTANSTPAWGAGPPSAPGGSGWVAAALCVVIALTAAANSLLIALICTQPALRNTSNFFLVSLFTSDLMVGLVVMPPAMLNALYGRWVLARGLCLLWTAFDVMCCSASILNLCLISLDRYLLILSPLRYKLRMTPLRALALVLGAWSLAALASFLPLLLGWHELGHARPPVPGQCRLLASLPFVLVASGLTFFLPSGAICFTYCRILLAARKQAVQVASLTTGMASQASETLQVPRTPRPGVESADSRRLATKHSRKALKASLTLGILLGMFFVTWLPFFVANIVQAVCDCISPGLFDVLTWLGYCNSTMNPIIYPLFMRDFKRALGRFLPCPRCPRERQASLASPSLRTSHSGPRPGLSLQQVLPLPLPPDSDSDSDAGSGGSSGLRLTAQLLLPGEATQDPPLPTRAAAAVNFFNIDPAEPELRPHPLGIPTN
| 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
|
METFCFRVSFWVALLGCVISDNPESHSTNLSTHVDDFTTFRGTEFSLVVTTHRPTNLALPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFENHDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYKGEEHKTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYDEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCYQSKSLMTSVPMNGTSIQWKNHEQNNHNTERSSHKDSIN
| 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][Branch1][C][C][Branch1][C][C][C]
|
1.6
|
CN1CC2C(ON=C2C3=CC=CC=C31)CN4CCN(CC4)CC=CC5=CC=CC=C5
|
MGSLQPDAGNASWNGTEAPGGGARATPYSLQVTLTLVCLAGLLMLLTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADILVATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSIVHLCAISLDRYWSITQAIEYNLKRTPRRIKAIIITVWVISAVISFPPLISIEKKGGGGGPQPAEPRCEINDQKWYVISSCIGSFFAPCLIMILVYVRIYQIAKRRTRVPPSRRGPDAVAAPPGGTERRPNGLGPERSAGPGGAEAEPLPTQLNGAPGEPAPAGPRDTDALDLEESSSSDHAERPPGPRRPERGPRGKGKARASQVKPGDSLPRRGPGATGIGTPAAGPGEERVGAAKASRWRGRQNREKRFTFVLAVVIGVFVVCWFPFFFTYTLTAVGCSVPRTLFKFFFWFGYCNSSLNPVIYTIFNHDFRRAFKKILCRGDRKRIV
| 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
|
MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ
| 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
|
METLCLRASFWLALVGCVISDNPERYSTNLSNHVDDFTTFRGTELSFLVTTHQPTNLVLPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFDHNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYRGEQHKTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYNEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCYQSKSLMTSVPMNGTSIQWKNHDQNNHNTDRSSHKDSMN
| 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
|
MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC
| 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
|
MVNLGTAVRSLLVHLIGLLVWQFDISISPVAAIVTDTFNSSDGGRLFQFPDGVQNWPALSIVVIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDESKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYFLTIYVLRRQTLMLLRGHTEEELRNISLNFLKCCCKKGDEEENAPNPNPDQKPRRKKKEKRPRGTMQAINNEKKASKVLGIVFFVFLIMWCPFFITNILSVLCGKACNQKLMEKLLNVFVWIGYVCSGINPLVYTLFNKIYRRAFSKYLRCDYKPDKKPPVRQIPRVAATALSGRELNVNIYRHTNERVVRKANDTEPGIEMQVENLELPVNPSNVVSERISSV
| 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
|
MEPLFPASTPSWNASSPGAASGGGDNRTLVGPAPSAGARAVLVPVLYLLVCAAGLGGNTLVIYVVLRFAKMKTVTNIYILNLAVADVLYMLGLPFLATQNAASFWPFGPVLCRLVMTLDGVNQFTSVFCLTVMSVDRYLAVVHPLSSARWRRPRVAKLASAAAWVLSLCMSLPLLVFADVQEGGTCNASWPEPVGLWGAVFIIYTAVLGFFAPLLVICLCYLLIVVKVRAAGVRVGCVRRRSERKVTRMVLVVVLVFAGCWLPFFTVNIVNLAVALPQEPASAGLYFFVVILSYANSCANPVLYGFLSDNFRQSFQKVLCLRKGSGAKDADATEPRPDRIRQQQEATPPAHRAAANGLMQTSKL
| 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][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][P][C][C][C][C][N][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
|
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
|
MILNSSTEDGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLLAGLASLPAIIHRNVFFIENTNITVCAFHYESQNSTLPIGLGLTKNILGFLFPFLIILTSYTLIWKALKKAYEIQKNKPRNDDIFKIIMAIVLFFFFSWIPHQIFTFLDVLIQLGIIRDCRIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKRYFLQLLKYIPPKAKSHSNLSTKMSTLSYRPSDNVSSSTKKPAPCFEVE
| 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][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][F]
|
12
|
CCN1CCN(CC1)C2=NC3=C(O2)C=CC=C3S(=O)(=O)C4=CC=CC5=CC=CC=C54
|
MVPEPGPTANSTPAWGAGPPSAPGGSGWVAAALCVVIALTAAANSLLIALICTQPALRNTSNFFLVSLFTSDLMVGLVVMPPAMLNALYGRWVLARGLCLLWTAFDVMCCSASILNLCLISLDRYLLILSPLRYKLRMTPLRALALVLGAWSLAALASFLPLLLGWHELGHARPPVPGQCRLLASLPFVLVASGLTFFLPSGAICFTYCRILLAARKQAVQVASLTTGMASQASETLQVPRTPRPGVESADSRRLATKHSRKALKASLTLGILLGMFFVTWLPFFVANIVQAVCDCISPGLFDVLTWLGYCNSTMNPIIYPLFMRDFKRALGRFLPCPRCPRERQASLASPSLRTSHSGPRPGLSLQQVLPLPLPPDSDSDSDAGSGGSSGLRLTAQLLLPGEATQDPPLPTRAAAAVNFFNIDPAEPELRPHPLGIPTN
| 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
|
MANNASLEQDQNHCSAINNSIPLTQGKLPTLTLSGKIRVTVTFFLFLLSTAFNASFLVKLQRWTQKRKKGKKLSRMKVLLKHLTLANLLETLIVMPLDGMWNITVQWYAGEFLCKVLSYLKLFSMYAPAFMMVVISLDRSLAVTQPLAVQSKSKLERSMTSLAWILSIVFAGPQLYIFRMIYLADGSGPAVFSQCVTHCSFPQWWHEAFYNFFTFSCLFIIPLLIMLICNAKIIFALTRVLHQDPRKLQLNQSKNNIPRARLRTLKMTVAFGTSFVICWTPYYVLGIWYWFDPEMLNRVSEPVNHFFFLFAFLNPCFDPLIYGYFSL
| 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
|
MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ
| 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
|
MATALPPRLQPVRGNETLREHYQYVGKLAGRLKEASEGSTLTTVLFLVICSFIVLENLMVLIAIWKNNKFHNRMYFFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMFVALGASTCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLGALPILGWNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIYFLVKSSSRKVANHNNSERSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQACPILFKAQWFIVLAVLNSAMNPVIYTLASKEMRRAFFRLVCNCLVRGRGARASPIQPALDPSRSKSSSSNNSSHSPKVKEDLPHTAPSSCIMDKNAALQNGIFCN
| 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
|
MSENGSFANCCEAGGWAVRPGWSGAGSARPSRTPRPPWVAPALSAVLIVTTAVDVVGNLLVILSVLRNRKLRNAGNLFLVSLALADLVVAFYPYPLILVAIFYDGWALGEEHCKASAFVMGLSVIGSVFNITAIAINRYCYICHSMAYHRIYRRWHTPLHICLIWLLTVVALLPNFFVGSLEYDPRIYSCTFIQTASTQYTAAVVVIHFLLPIAVVSFCYLRIWVLVLQARRKAKPESRLCLKPSDLRSFLTMFVVFVIFAICWAPLNCIGLAVAINPQEMAPQIPEGLFVTSYLLAYFNSCLNAIVYGLLNQNFRREYKRILLALWNPRHCIQDASKGSHAEGLQSPAPPIIGVQHQADAL
| 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
|
MRLSAGPDAGPSGNSSPWWPLATGAGNTSREAEALGEGNGPPRDVRNEELAKLEIAVLAVTFAVAVLGNSSVLLALHRTPRKTSRMHLFIRHLSLADLAVAFFQVLPQMCWDITYRFRGPDWLCRVVKHLQVFGMFASAYMLVVMTADRYIAVCHPLKTLQQPARRSRLMIAAAWVLSFVLSTPQYFVFSMIEVNNVTKARDCWATFIQPWGSRAYVTWMTGGIFVAPVVILGTCYGFICYNIWCNVRGKTASRQSKGAEQAGVAFQKGFLLAPCVSSVKSISRAKIRTVKMTFVIVTAYIVCWAPFFIIQMWSVWDPMSVWTESENPTITITALLGSLNSCCNPWIYMFFSGHLLQDCVQSFPCCQNMKEKFNKEDTDSMSRRQTFYSNNRSPTNSTGMWKDSPKSSKSIKFIPVST
| 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][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Branch1][Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=N][C][=Branch2][Ring1][#Branch2][=C][Ring1][#Branch1][O][C][=C][Ring1][O][C][=C][C][=Branch1][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N]
|
4,120
|
C1CCCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=CC=C4
|
MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
| 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
|
MNSTLFSQVENHSVHSNFSEKNAQLLAFENDDCHLPLAMIFTLALAYGAVIILGVSGNLALIIIILKQKEMRNVTNILIVNLSFSDLLVAIMCLPFTFVYTLMDHWVFGEAMCKLNPFVQCVSITVSIFSLVLIAVERHQLIINPRGWRPNNRHAYVGIAVIWVLAVASSLPFLIYQVMTDEPFQNVTLDAYKDKYVCFDQFPSDSHRLSYTTLLLVLQYFGPLCFIFICYFKIYIRLKRRNNMMDKMRDNKYRSSETKRINIMLLSIVVAFAVCWLPLTIFNTVFDWNHQIIATCNHNLLFLLCHLTAMISTCVNPIFYGFLNKNFQRDLQFFFNFCDFRSRDDDYETIAMSTMHTDVSKTSLKQASPVAFKKINNNDDNEKI
| 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][C][C][N][Ring1][Branch1][C][Ring2][Ring2][Ring1][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][N]
|
1,600
|
CN(C1=CC=CC=C1C2=CC=CC=C2)C(=O)N3CCN4C(=C(N(C4=O)C5CC5C6=CC=CC=C6)O)C3
|
MAAARPARGPELPLLGLLLLLLLGDPGRGAASSGNATGPGPRSAGGSARRSAAVTGPPPPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIKSNHPGLLSEKAASKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERSFRDYVLCQANVTIGLPTKQPIPDCEIKNRPSLLVEKINLFAMFGTGIAMSTWVWTKATLLIWRRTWCRLTGQSDDEPKRIKKSKMIAKAFSKRHELLQNPGQELSFSMHTVSHDGPVAGLAFDLNEPSADVSSAWAQHVTKMVARRGAILPQDISVTPVATPVPPEEQANLWLVEAEISPELQKRLGRKKKRRKRKKEVCPLAPPPELHPPAPAPSTIPRLPQLPRQKCLVAAGAWGAGDSCRQGAWTLVSNPFCPEPSPPQDPFLPSAPAPVAWAHGRRQGLGPIHSRTNLMDTELMDADSDF
| 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
|
MDMLHPSSVSTTSEPENASSAWPPDATLGNVSAGPSPAGLAVSGVLIPLVYLVVCVVGLLGNSLVIYVVLRHTASPSVTNVYILNLALADELFMLGLPFLAAQNALSYWPFGSLMCRLVMAVDGINQFTSIFCLTVMSVDRYLAVVHPTRSARWRTAPVARTVSAAVWVASAVVVLPVVVFSGVPRGMSTCHMQWPEPAAAWRAGFIIYTAALGFFGPLLVICLCYLLIVVKVRSAGRRVWAPSCQRRRRSERRVTRMVVAVVALFVLCWMPFYVLNIVNVVCPLPEEPAFFGLYFLVVALPYANSCANPILYGFLSYRFKQGFRRVLLRPSRRVRSQEPTVGPPEKTEEEDEEEEDGEESREGGKGKEMNGRVSQITQPGTSGQERPPSRVASKEQQLLPQEASTGEKSSTMRISYL
| 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][C][C][C][N][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N]
|
21
|
CC1=CC(=CC(=C1)C(=O)N2CCC(CC2CC3=CC=C(C=C3)C#N)NCC4=CC=NC5=CC=CC=C45)C
|
MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS
| 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
|
MTTSLDTVETFGTTSYYDDVGLLCEKADTRALMAQFVPPLYSLVFTVGLLGNVVVVMILIKYRRLRIMTNIYLLNLAISDLLFLVTLPFWIHYVRGHNWVFGHGMCKLLSGFYHTGLYSEIFFIILLTIDRYLAIVHAVFALRARTVTFGVITSIVTWGLAVLAALPEFIFYETEELFEETLCSALYPEDTVYSWRHFHTLRMTIFCLVLPLLVMAICYTGIIKTLLRCPSKKKYKAIRLIFVIMAVFFIFWTPYNVAILLSSYQSILFGNDCERSKHLDLVMLVTEVIAYSHCCMNPVIYAFVGERFRKYLRHFFHRHLLMHLGRYIPFLPSEKLERTSSVSPSTAEPELSIVF
| 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][Branch2]
|
24
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCN3CCN(CC3)C4=C(C=C(C=C4)F)F
|
MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ
| 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
|
MVNLGNAVRSLLMHLIGLLVWQFDISISPVAAIVTDTFNSSDGGRLFQFPDGVQNWPALSIVVIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDESKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYFLTIYVLRRQTLMLLRGHTEEELANMSLNFLNCCCKKNGGEEENAPNPNPDQKPRRKKKEKRPRGTMQAINNEKKASKVLGIVFFVFLIMWCPFFITNILSVLCGKACNQKLMEKLLNVFVWIGYVCSGINPLVYTLFNKIYRRAFSKYLRCDYKPDKKPPVRQIPRVAATALSGRELNVNIYRHTNERVARKANDPEPGIEMQVENLELPVNPSNVVSERISSV
| 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
|
MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED
| 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-]
|
METPNTTEDYDTTTEFDYGDATPCQKVNERAFGAQLLPPLYSLVFVIGLVGNILVVLVLVQYKRLKNMTSIYLLNLAISDLLFLFTLPFWIDYKLKDDWVFGDAMCKILSGFYYTGLYSEIFFIILLTIDRYLAIVHAVFALRARTVTFGVITSIIIWALAILASMPGLYFSKTQWEFTHHTCSLHFPHESLREWKLFQALKLNLFGLVLPLLVMIICYTGIIKILLRRPNEKKSKAVRLIFVIMIIFFLFWTPYNLTILISVFQDFLFTHECEQSRHLDLAVQVTEVIAYTHCCVNPVIYAFVGERFRKYLRQLFHRRVAVHLVKWLPFLSVDRLERVSSTSPSTGEHELSAGF
| 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][Ring1][=C].[Cl-1]
|
10,000
|
CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl
|
MVNLGNAVRSLLMHLIGLLVWQFDISISPVAAIVTDTFNSSDGGRLFQFPDGVQNWPALSIVVIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDESKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYFLTIYVLRRQTLMLLRGHTEEELANMSLNFLNCCCKKNGGEEENAPNPNPDQKPRRKKKEKRPRGTMQAINNEKKASKVLGIVFFVFLIMWCPFFITNILSVLCGKACNQKLMEKLLNVFVWIGYVCSGINPLVYTLFNKIYRRAFSKYLRCDYKPDKKPPVRQIPRVAATALSGRELNVNIYRHTNERVARKANDPEPGIEMQVENLELPVNPSNVVSERISSV
| 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
|
MSPLNQSAEGLPQEASNRSLNATETSEAWDPRTLQALKISLAVVLSVITLATVLSNAFVLTTILLTRKLHTPANYLIGSLATTDLLVSILVMPISIAYTITHTWNFGQILCDIWLSSDITCCTASILHLCVIALDRYWAITDALEYSKRRTAGHAATMIAIVWAISICISIPPLFWRQAKAQEEMSDCLVNTSQISYTIYSTCGAFYIPSVLLIILYGRIYRAARNRILNPPSLYGKRFTTAHLITGSAGSSLCSLNSSLHEGHSHSAGSPLFFNHVKIKLADSALERKRISAARERKATKILGIILGAFIICWLPFFVVSLVLPICRDSCWIHPALFDFFTWLGYLNSLINPIIYTVFNEEFRQAFQKIVPFRKAS
| 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
|
MVNSTHRGMHTSLHLWNRSSYRLHSNASESLGKGYSDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAVIICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTGAIRQGANMKGAITLTILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSIIDPLIYALRSQELRKTFKEIICCYPLGGLCDLSSRY
| 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][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][=C][Branch1][C][N][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][N][C][=Branch1][C][=O][C]
|
104,000
|
CC(C)CN1C(=O)CN(C(=O)C2=C1N=CN2)C
|
MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED
| 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
|
MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPDSPAKPEKNGHAKIVNPRIAKFFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFMKILHC
| 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
|
MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS
| 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][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Ring2][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
67.61
|
C1CC2CC3CC1N2C(C3NCC4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=CC=C6
|
MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS
| 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
|
MSHSPARQHLVESSRMDVVDSLLMNGSNITPPCELGLENETLFCLDQPQPSKEWQSALQILLYSIIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSDLMLCLFCMPFNLIPNLLKDFIFGSAVCKTTTYFMGTSVSVSTFNLVAISLERYGAICRPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFTKNNNQTANMCRFLLPSDAMQQSWQTFLLLILFLLPGIVMVVAYGLISLELYQGIKFDASQKKSAKEKKPSTGSSTRYEDSDGCYLQKSRPPRKLELQQLSSGSGGSRLNRIRSSSSAANLIAKKRVIRMLIVIVVLFFLCWMPIFSANAWRAYDTVSAEKHLSGTPISFILLLSYTSSCVNPIIYCFMNKRFRLGFMATFPCCPNPGPPGVRGEVGEEEDGRTIRALLSRYSYSHMSTSAPPP
| 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][=Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C]
|
1,995.26
|
CC1=NC2=CC=CC(=C2C=C1)C3=NN=C(N3C)SCCCN4CC5CC5(C4)C6=CC=C(C=C6)C(C)(C)C
|
MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC
| 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
|
MNPTDIADTTLDESIYSNYYLYESIPKPCTKEGIKAFGELFLPPLYSLVFVFGLLGNSVVVLVLFKYKRLRSMTDVYLLNLAISDLLFVFSLPFWGYYAADQWVFGLGLCKMISWMYLVGFYSGIFFVMLMSIDRYLAIVHAVFSLRARTLTYGVITSLATWSVAVFASLPGFLFSTCYTERNHTYCKTKYSLNSTTWKVLSSLEINILGLVIPLGIMLFCYSMIIRTLQHCKNEKKNKAVKMIFAVVVLFLGFWTPYNIVLFLETLVELEVLQDCTFERYLDYAIQATETLAFVHCCLNPIIYFFLGEKFRKYILQLFKTCRGLFVLCQYCGLLQIYSADTPSSSYTQSTMDHDLHDAL
| 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
|
MGSPWNGSDGPEGAREPPWPALPPCDERRCSPFPLGALVPVTAVCLCLFVVGVSGNVVTVMLIGRYRDMRTTTNLYLGSMAVSDLLILLGLPFDLYRLWRSRPWVFGPLLCRLSLYVGEGCTYATLLHMTALSVERYLAICRPLRARVLVTRRRVRALIAVLWAVALLSAGPFLFLVGVEQDPGISVVPGLNGTARIASSPLASSPPLWLSRAPPPSPPSGPETAEAAALFSRECRPSPAQLGALRVMLWVTTAYFFLPFLCLSILYGLIGRELWSSRRPLRGPAASGRERGHRQTVRVLLVVVLAFIICWLPFHVGRIIYINTEDSRMMYFSQYFNIVALQLFYLSASINPILYNLISKKYRAAAFKLLLARKSRPRGFHRSRDTAGEVAGDTGGDTVGYTETSANVKTMG
| 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
|
MQLETQDALYVALELVIAALAVAGNVLVCAAVGASSALQTPTNYFLVSLATADVAVGLFAIPFAITISLGFCTDFHSCLFLACFVLVLTQSSIFSLLAVAVDRYLAIRVPLRYKGLVTGTRARGIIAVLWVLAFGIGLTPFLGWNSKDRATSNCTEPGDGITNKSCCPVKCLFENVVPMSYMVYFNFFGCVLPPLLIMMVIYIKIFMVACKQLQHMELMEHSRTTLQREIHAAKSLAMIVGIFALCWLPVHAINCITLFHPALAKDKPKWVMNVAILLSHANSVVNPIVYAYRNRDFRYSFHRIISRYVLCQTDTKGGSGQAGGQSTFSLSL
| 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
|
MVNLRNAVHSFLVHLIGLLVWQCDISVSPVAAIVTDIFNTSDGGRFKFPDGVQNWPALSIVIIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDEEKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYCLTIYVLRRQALMLLHGHTEEPPGLSLDFLKCCKRNTAEEENSANPNQDQNARRRKKKERRPRGTMQAINNERKASKVLGIVFFVFLIMWCPFFITNILSVLCEKSCNQKLMEKLLNVFVWIGYVCSGINPLVYTLFNKIYRRAFSNYLRCNYKVEKKPPVRQIPRVAATALSGRELNVNIYRHTNEPVIEKASDNEPGIEMQVENLELPVNPSSVVSERISSV
| 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
|
MDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV
| 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
|
MVFLSGNASDSSNCTQPPAPVNISKAILLGVILGGLILFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEVLGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGLMALLCVWALSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYLPLAIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNAPAGGSGMASAKTKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSCINPIIYPCSSQEFKKAFQNVLRIQCLCRKQSSKHALGYTLHPPSQAVEGQHKDMVRIPVGSRETFYRISKTDGVCEWKFFSSMPRGSARITVSKDQSSCTTARVRSKSFLQVCCCVGPSTPSLDKNHQVPTIKVHTISLSENGEEV
| 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
|
MGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIMSCCKCPSGDSAGKFKRPIIAGMEFSRSKSDNSSHPQKDEGDNPETIMSSGNVNSSS
| 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
|
MVPEPGPTANSTPAWGAGPPSAPGGSGWVAAALCVVIALTAAANSLLIALICTQPALRNTSNFFLVSLFTSDLMVGLVVMPPAMLNALYGRWVLARGLCLLWTAFDVMCCSASILNLCLISLDRYLLILSPLRYKLRMTPLRALALVLGAWSLAALASFLPLLLGWHELGHARPPVPGQCRLLASLPFVLVASGLTFFLPSGAICFTYCRILLAARKQAVQVASLTTGMASQASETLQVPRTPRPGVESADSRRLATKHSRKALKASLTLGILLGMFFVTWLPFFVANIVQAVCDCISPGLFDVLTWLGYCNSTMNPIIYPLFMRDFKRALGRFLPCPRCPRERQASLASPSLRTSHSGPRPGLSLQQVLPLPLPPDSDSDSDAGSGGSSGLRLTAQLLLPGEATQDPPLPTRAAAAVNFFNIDPAEPELRPHPLGIPTN
| 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
|
MAPLSQISTHLNSTCGAENSTGVNRARPHAYYALSYCALILAIIFGNGLVCAAVLRERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPSICSISNPDFVIYSSVVSFYVPFGVTVLVYARIYIVLRQRQRKRILTRQNSQCISIRPGFPQQSSCLRLHPIRQFSIRARFLSDATGQMEHIEDKQYPQKCQDPLLSHLQPPSPGQTHGGLKRYYSICQDTALRHPSLEGGAGMSPVERTRNSLSPTMAPKLSLEVRKLSNGRLSTSLRLGPLQPRGVPLREKKATQMVVIVLGAFIVCWLPFFLTHVLNTHCQACHVSPELYRATTWLGYVNSALNPVIYTTFNVEFRKAFLKILSC
| 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
|
MLMASTTSAVPGHPSLPSLPSNSSQERPLDTRDPLLARAELALLSIVFVAVALSNGLVLAALARRGRRGHWAPIHVFIGHLCLADLAVALFQVLPQLAWKATDRFRGPDALCRAVKYLQMVGMYASSYMILAMTLDRHRAICRPMLAYRHGSGAHWNRPVLVAWAFSLLLSLPQLFIFAQRNVEGGSGVTDCWACFAEPWGRRTYVTWIALMVFVAPTLGIAACQVLIFREIHASLVPGPSERPGGRRRGRRTGSPGEGAHVSAAVAKTVRMTLVIVVVYVLCWAPFFLVQLWAAWDPEAPLEGAPFVLLMLLASLNSCTNPWIYASFSSSVSSELRSLLCCARGRTPPSLGPQDESCTTASSSLAKDTSS
| 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][Ring1][=Branch1][Branch1][C][F][F][Cl]
|
7
|
CC(C(=O)N1CCN(CC1)CCCOC2=CC(=C(C=C2)C3=NOC(=N3)CC4CCCC4)F)NC(=O)C(C)(C)C
|
MERAPPDGLMNASGTLAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCASSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMALVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGREAGPEPPPDAQPSPPPAPPSCWGCWPKGHGEAMPLHRYGVGEAGPGVEAGEAALGGGSGGGAAASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSITQRFRLSRDKKVAKSLAIIVSIFGLCWAPYTLLMIIRAACHGRCIPDYWYETSFWLLWANSAVNPVLYPLCHYSFRRAFTKLLCPQKLKVQPHGSLEQCWK
| 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][C][Branch1][C][C][C]
|
7
|
C1CCC(C1)NC(=O)C2CCN(CC2)CC3=CC(=CC=C3)NC(=O)C4=NC=CC(=C4)C(F)(F)F
|
MDLHLFDYSEPGNFSDISWPCNSSDCIVVDTVMCPNMPNKSVLLYTLSFIYIFIFVIGMIANSVVVWVNIQAKTTGYDTHCYILNLAIADLWVVLTIPVWVVSLVQHNQWPMGELTCKVTHLIFSINLFGSIFFLTCMSVDRYLSITYFTNTPSSRKKMVRRVVCILVWLLAFCVSLPDTYYLKTVTSASNNETYCRSFYPEHSIKEWLIGMELVSVVLGFAVPFSIIAVFYFLLARAISASSDQEKHSSRKIIFSYVVVFLVCWLPYHVAVLLDIFSILHYIPFTCRLEHALFTALHVTQCLSLVHCCVNPVLYSFINRNYRYELMKAFIFKYSAKTGLTKLIDASRVSETEYSALEQSTK
| 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
|
MGSSVYITVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGVRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDGNSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCRHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFQAGGSSAWALAAHSTEGEQVSLRLNGHPLGVWANGSATHSGRRPNGYTLGLGGGGSAQGSPRDVELPTQERQEGQEHPGLRGHLVQARVGASSWSSEFAPS
| 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
|
MERAPPDGLMNASGALAGEAAAAAGGARTFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGVFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMVLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGAREAGPDPLPEAQSSPPQPPPGCWGCWPKGQGESMPLHRYGVGEAGPGAEAGEAALGGGSGAAASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSITQRFRLSRDKKVAKSLAIIVSIFGLCWAPYTLLMIIRAACHGHCVPDYWYETSFWLLWANSAVNPVLYPLCHYSFRRAFTKLLCPQKLKVQPHSSLEHCWK
| 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
|
MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL
| 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
|
MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP
| 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
|
MDSSAGPGNISDCSDPLAPASCSPAPGSWLNLSHVDGNQSDPCGPNRTGLGGSHSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGNILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSTIEQQNSARIRQNTREHPSTANTVDRTNHQLENLEAETAPLP
| 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][=Branch1][C][=N][Ring1][#Branch2]
|
358
|
C1CN(CC2=CC=CC=C21)CCCC(=O)C3=CC=C(C=C3)O
|
MALSYRVSELQSTIPEHILQSTFVHVISSNWSGLQTESIPEEMKQIVEEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIMHLCAISVDRYIAIKKPIQANQYNSRATAFIKITVVWLISIGIAIPVPIKGIETDVDNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAYLVKNKPPQRLTWLTVSTVFQRDETPCSSPEKVAMLDGSRKDKALPNSGDETLMRRTSTIGKKSVQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTTLQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYRATKSVKTLRKRSSKIYFRNPMAENSKFFKKHGIRNGINPAMYQSPMRLRSSTIQSSSIILLDTLLLTENEGDKTEEQVSYV
| 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
|
MVLLLILSVLLLKEDVRGSAQSSERRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEEEEGLVRCVDGSSSFRSKKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYKIYSNAGEQSFDKLLKKLRSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPETNLRNPWFQEFWQHRFQCRLEGFAQENSKYNKTCNSSLTLRTHHVQDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLDSLMKTNFTGVSGDMILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMDDDEVWSKKNNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYVFDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLATLFVTVIFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTNRIARILAGSKKKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVTPLGYNGLLILSCTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNVRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSTRGQHLWQRLSVHINKKENPNQTAVIKPFPKSTENRGPGAAAGGGSGPGVAGAGNAGCTATGGPEPPDAGPKALYDVAEAEESFPAAARPRSPSPISTLSHLAGSAGRTDDDAPSLHSETAARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAATPGPPGTPICSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQGATGVSPAQETPTGAESAPGKPDLEELVALTPPSPFRDSVDSGSTTPNSPVSESALCIPSSPKYDTLIIRDYTQSSSSL
| 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
|
MASSWPPLELQSSNQSQLFPQNATACDNAPEAWDLLHRVLPTFIISICFFGLLGNLFVLLVFLLPRRQLNVAEIYLANLAASDLVFVLGLPFWAENIWNQFNWPFGALLCRVINGVIKANLFISIFLVVAISQDRYRVLVHPMASRRQQRRRQARVTCVLIWVVGGLLSIPTFLLRSIQAVPDLNITACILLLPHEAWHFARIVELNILGFLLPLAAIVFFNYHILASLRTREEVSRTRCGGRKDSKTTALILTLVVAFLVCWAPYHFFAFLEFLFQVQAVRGCFWEDFIDLGLQLANFFAFTNSSLNPVIYVFVGRLFRTKVWELYKQCTPKSLAPISSSHRKEIFQLFWRN
| 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][Branch1][C][F][F][F]
|
10,000
|
CC1=NOC(=N1)C2=CC=CC=C2C(=O)NC3CCCC3NC4=NC=C(C=N4)C(F)(F)F
|
MSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPVSQPRGPGQPTKSRMSAVAAEIKQIRARRKTARMLMIVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCCLGVHHRQEDRLTRGRTSTESRKSLTTQISNFDNISKLSEQVVLTSISTLPAANGAGPLQNW
| 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
|
MGNRSTADADGLLAGRGPAAGASAGASAGLAGQGAAALVGGVLLIGAVLAGNSLVCVSVATERALQTPTNSFIVSLAAADLLLALLVLPLFVYSEVQGGAWLLSPRLCDALMAMDVMLCTASIFNLCAISVDRFVAVAVPLRYNRQGGSRRQLLLIGATWLLSAAVAAPVLCGLNDVRGRDPAVCRLEDRDYVVYSSVCSFFLPCPLMLLLYWATFRGLQRWEVARRAKLHGRAPRRPSGPGPPSPTPPAPRLPQDPCGPDCAPPAPGLPRGPCGPDCAPAAPGLPPDPCGPDCAPPAPGLPQDPCGPDCAPPAPGLPRGPCGPDCAPPAPGLPQDPCGPDCAPPAPGLPPDPCGSNCAPPDAVRAAALPPQTPPQTRRRRRAKITGRERKAMRVLPVVVGAFLLCWTPFFVVHITQALCPACSVPPRLVSAVTWLGYVNSALNPVIYTVFNAEFRNVFRKALRACC
| 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
|
MGSSVYITVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGVRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDGNSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCRHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFQAGGSSAWALAAHSTEGEQVSLRLNGHPLGVWANGSATHSGRRPNGYTLGLGGGGSAQGSPRDVELPTQERQEGQEHPGLRGHLVQARVGASSWSSEFAPS
| 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
|
MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC
| 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
|
MEPLFPASTPSWNASSPGAASGGGDNRTLVGPAPSAGARAVLVPVLYLLVCAAGLGGNTLVIYVVLRFAKMKTVTNIYILNLAVADVLYMLGLPFLATQNAASFWPFGPVLCRLVMTLDGVNQFTSVFCLTVMSVDRYLAVVHPLSSARWRRPRVAKLASAAAWVLSLCMSLPLLVFADVQEGGTCNASWPEPVGLWGAVFIIYTAVLGFFAPLLVICLCYLLIVVKVRAAGVRVGCVRRRSERKVTRMVLVVVLVFAGCWLPFFTVNIVNLAVALPQEPASAGLYFFVVILSYANSCANPVLYGFLSDNFRQSFQKVLCLRKGSGAKDADATEPRPDRIRQQQEATPPAHRAAANGLMQTSKL
| 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][=Branch1]
|
41
|
C1CC(C(C1)NC(=O)C2=CC=CC=C2N3N=CC=N3)NC4=NC5=C(S4)N=CC=C5
|
MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP
| 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
|
MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC
| 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
|
MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRKPCGRPDPSSFSRAREATARERVTACTPSDGPGGGAAA
| 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
|
MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP
| 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][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N]
|
260.71
|
CC1C(C2=CC3=C(C=C2OC1NCCC4=CC=CC=C4)OCO3)C5=CC(=C(C(=C5)OC)OC)OC
|
MMPFCHNIINISCVKNNWSNDVRASLYSLMVLIILTTLVGNLIVIVSISHFKQLHTPTNWLIHSMATVDFLLGCLVMPYSMVRSAEHCWYFGEVFCKIHTSTDIMLSSASIFHLSFISIDRYYAVCDPLRYKAKMNILVICVMIFISWSVPAVFAFGMIFLELNFKGAEEIYYKHVHCRGGCSVFFSKISGVLTFMTSFYIPGSIMLCVYYRIYLIAKEQARLISDANQKLQIGLEMKNGISQSKERKAVKTLGIVMGVFLICWCPFFICTVMDPFLHYIIPPTLNDVLIWFGYLNSTFNPMVYAFFYPWFRKALKMMLFGKIFQKDSSRCKLFLELSS
| 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
|
MAGAPGPLRLALLLLGMVGRAGPRPQGATVSLWETVQKWREYRRQCQRSLTEDPPPATDLFCNRTFDEYACWPDGEPGSFVNVSCPWYLPWASSVPQGHVYRFCTAEGLWLQKDNSSLPWRDLSECEESKRGERSSPEEQLLFLYIIYTVGYALSFSALVIASAILLGFRHLHCTRNYIHLNLFASFILRALSVFIKDAALKWMYSTAAQQHQWDGLLSYQDSLSCRLVFLLMQYCVAANYYWLLVEGVYLYTLLAFSVLSEQWIFRLYVSIGWGVPLLFVVPWGIVKYLYEDEGCWTRNSNMNYWLIIRLPILFAIGVNFLIFVRVICIVVSKLKANLMCKTDIKCRLAKSTLTLIPLLGTHEVIFAFVMDEHARGTLRFIKLFTELSFTSFQGLMVAILYCFVNNEVQLEFRKSWERWRLEHLHIQRDSSMKPLKCPTSSLSSGATAGSSMYTATCQASCS
| 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][Branch1][C][=C][Ring1][Branch1][C][O][C][Branch1][=Branch1][C][O][Ring2][Ring1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl]
|
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
|
MPPRSLPNLSLPTEASESELEPEVWENDFLPDSDGTTAELVIRCVIPSLYLIIISVGLLGNIMLVKIFLTNSTMRSVPNIFISNLAAGDLLLLLTCVPVDASRYFFDEWVFGKLGCKLIPAIQLTSVGVSVFTLTALSADRYRAIVNPMDMQTSGVVLWTSLKAVGIWVVSVLLAVPEAVFSEVARIGSSDNSSFTACIPYPQTDELHPKIHSVLIFLVYFLIPLVIISIYYYHIAKTLIRSAHNLPGEYNEHTKKQMETRKRLAKIVLVFVGCFVFCWFPNHILYLYRSFNYKEIDPSLGHMIVTLVARVLSFSNSCVNPFALYLLSESFRKHFNSQLCCGQKSYPERSTSYLLSSSAVRMTSLKSNAKNVVTNSVLLNGHSTKQEIAL
| 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][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1]
|
1
|
CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O
|
MTLNSSTEDGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNHLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLMAGLASLPAVIYRNVYFIENTNITVCAFHYESQNSTLPIGLGLTKNILGFVFPFLIILTSYTLIWKALKKAYKIQKNTPRNDDIFRIIMAIVLFFFFSWVPHQIFTFLDVLIQLGIIRDCEIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKKYFLQLLKYIPPTAKSHAGLSTKMSTLSYRPSDNMSSSAKKSASFFEVE
| 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
|
MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
| 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
|
MQAVDNLTSAPGNTSLCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLKNTVISDLLMILTFPFKILSDAKLGTGPLRTFVCQVTSVIFYFTMYISISFLGLITIDRYQKTTRPFKTSNPKNLLGAKILSVVIWAFMFLLSLPNMILTNRQPRDKNVKKCSFLKSEFGLVWHEIVNYICQVIFWINFLIVIVCYTLITKELYRSYVRTRGVGKVPRKKVNVKVFIIIAVFFICFVPFHFARIPYTLSQTRDVFDCTAENTLFYVKESTLWLTSLNACLDPFIYFFLCKSFRNSLISMLKCPNSATSLSQDNRKKEQDGGDPNEETPM
| 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
|
MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
| 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
|
MEPLFPASTPSWNASSPGAASGGGDNRTLVGPAPSAGARAVLVPVLYLLVCAAGLGGNTLVIYVVLRFAKMKTVTNIYILNLAVADVLYMLGLPFLATQNAASFWPFGPVLCRLVMTLDGVNQFTSVFCLTVMSVDRYLAVVHPLSSARWRRPRVAKLASAAAWVLSLCMSLPLLVFADVQEGGTCNASWPEPVGLWGAVFIIYTAVLGFFAPLLVICLCYLLIVVKVRAAGVRVGCVRRRSERKVTRMVLVVVLVFAGCWLPFFTVNIVNLAVALPQEPASAGLYFFVVILSYANSCANPVLYGFLSDNFRQSFQKVLCLRKGSGAKDADATEPRPDRIRQQQEATPPAHRAAANGLMQTSKL
| 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][Branch2][=Branch1][#C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring2][P][C][C][C][C][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][O][C][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
|
207
|
CC(C)C1=CC=C(C=C1)CC(C)(C)NCC(C2=CC(=CC3=C2OCC(=O)N3)O)O
|
MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPARPPSPSPSPVPAPAPPPGPPRPAAAAATAPLANGRAGKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRELVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHATHGDRPRASGCLARPGPPPSPGAASDDDDDDVVGATPPARLLEPWAGCNGGAAADSDSSLDEPCRPGFASESKV
| 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
|
MEPLFPAPFWEVIYGSHLQGNLSLLSPNHSLLPPHLLLNASHGAFLPLGLKVTIVGLYLAVCVGGLLGNCLVMYVILRHTKMKTATNIYIFNLALADTLVLLTLPFQGTDILLGFWPFGNALCKTVIAIDYYNMFTSTFTLTAMSVDRYVAICHPIRALDVRTSSKAQAVNVAIWALASVVGVPVAIMGSAQVEDEEIECLVEIPTPQDYWGPVFAICIFLFSFIVPVLVISVCYSLMIRRLRGVRLLSGSREKDRNLRRITRLVLVVVAVFVGCWTPVQVFVLAQGLGVQPSSETAVAILRFCTALGYVNSCLNPILYAFLDENFKACFRKFCCASALRRDVQVSDRVRSIAKDVALACKTSETVPRPA
| 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][Branch1][C][=C][Ring1][=Branch1][Cl][Cl]
|
30,000
|
C1=CC=C(C=C1)C(=NOCCCCC(=O)O)C2=NC=NC=C2
|
MWPNGSSLGPCFRPTNITLEERRLIASPWFAASFCVVGLASNLLALSVLAGARQGGSHTRSSFLTFLCGLVLTDFLGLLVTGTIVVSQHAALFEWHAVDPGCRLCRFMGVVMIFFGLSPLLLGAAMASERYLGITRPFSRPAVASQRRAWATVGLVWAAALALGLLPLLGVGRYTVQYPGSWCFLTLGAESGDVAFGLLFSMLGGLSVGLSFLLNTVSVATLCHVYHGQEAAQQRPRDSEVEMMAQLLGIMVVASVCWLPLLVFIAQTVLRNPPAMSPAGQLSRTTEKELLIYLRVATWNQILDPWVYILFRRAVLRRLQPRLSTRPRSLSLQPQLTQRSGLQ
| 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
|
MAPWPHENSSLAPWPDLPTLAPNTANTSGLPGVPWEAALAGALLALAVLATVGGNLLVIVAIAWTPRLQTMTNVFVTSLAAADLVMGLLVVPPAATLALTGHWPLGATGCELWTSVDVLCVTASIETLCALAVDRYLAVTNPLRYGALVTKRCARTAVVLVWVVSAAVSFAPIMSQWWRVGADAEAQRCHSNPRCCAFASNMPYVLLSSSVSFYLPLLVMLFVYARVFVVATRQLRLLRGELGRFPPEESPPAPSRSLAPAPVGTCAPPEGVPACGRRPARLLPLREHRALCTLGLIMGTFTLCWLPFFLANVLRALGGPSLVPGPAFLALNWLGYANSAFNPLIYCRSPDFRSAFRRLLCRCGRRLPPEPCAAARPALFPSGVPAARSSPAQPRLCQRLDGASWGVS
| 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
|
MVLLSENASEGSNCTHPPAPVNISKAILLGVILGGLIIFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEILGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGVRALLCVWVLSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYVPLAIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNVPAEGGGVSSAKNKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSCINPIIYPCSSQEFKKAFQNVLRIQCLRRRQSSKHALGYTLHPPSQALEGQHRDMVRIPVGSGETFYKISKTDGVCEWKFFSSMPQGSARITVPKDQSACTTARVRSKSFLQVCCCVGSSAPRPEENHQVPTIKIHTISLGENGEEV
| 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
|
MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC
| 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
|
MEVKLEEHFNKTFVTENNTAASQNTASPAWEDYRGTENNTSAARNTAFPVWEDYRGSVDDLQYFLIGLYTFVSLLGFMGNLLILMAVMKKRNQKTTVNFLIGNLAFSDILVVLFCSPFTLTSVLLDQWMFGKAMCHIMPFLQCVSVLVSTLILISIAIVRYHMIKHPISNNLTANHGYFLIATVWTLGFAICSPLPVFHSLVELKETFGSALLSSKYLCVESWPSDSYRIAFTISLLLVQYILPLVCLTVSHTSVCRSISCGLSHKENRLEENEMINLTLHPSKKSRDQAKPPSTQKWSYSFIRKHRRRYSKKTACVLPAPAGPSQEKHLTVPENPGSVRSQLSPSSKVIPGVPICFEVKPEESSDAQEMRVKRSLTRIKKRSRSVFYRLTILILVFAVSWMPLHVFHVVTDFNDNLISNRHFKLVYCICHLLGMMSCCLNPILYGFLNNGIKADLRALIHCLHMS
| 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
|
MSVGAMKKGVGRAVGLGGGSGCQATEEDPLPNCGACAPGQGGRRWRLPQPAWVEGSSARLWEQATGTGWMDLEASLLPTGPNASNTSDGPDNLTSAGSPPRTGSISYINIIMPSVFGTICLLGIIGNSTVIFAVVKKSKLHWCNNVPDIFIINLSVVDLLFLLGMPFMIHQLMGNGVWHFGETMCTLITAMDANSQFTSTYILTAMAIDRYLATVHPISSTKFRKPSVATLVICLLWALSFISITPVWLYARLIPFPGGAVGCGIRLPNPDTDLYWFTLYQFFLAFALPFVVITAAYVRILQRMTSSVAPASQRSIRLRTKRVTRTAIAICLVFFVCWAPYYVLQLTQLSISRPTLTFVYLYNAAISLGYANSCLNPFVYIVLCETFRKRLVLSVKPAAQGQLRAVSNAQTADEERTESKGT
| 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
|
MSANATLKPLCPILEQMSRLQSHSNTSIRYIDHAAVLLHGLASLLGLVENGVILFVVGCRMRQTVVTTWVLHLALSDLLASASLPFFTYFLAVGHSWELGTTFCKLHSSIFFLNMFASGFLLSAISLDRCLQVVRPVWAQNHRTVAAAHKVCLVLWALAVLNTVPYFVFRDTISRLDGRIMCYYNVLLLNPGPDRDATCNSRQVALAVSKFLLAFLVPLAIIASSHAAVSLRLQHRGRRRPGRFVRLVAAVVAAFALCWGPYHVFSLLEARAHANPGLRPLVWRGLPFVTSLAFFNSVANPVLYVLTCPDMLRKLRRSLRTVLESVLVDDSELGGAGSSRRRRTSSTARSASPLALCSRPEEPRGPARLLGWLLGSCAASPQTGPLNRALSSTSS
| 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
|
MDPLNLSWYDDDPESRNWSRPFNGSEGKADRPPYNYYAMLLTLLIFVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPMLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRANLKAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKTVNPKIAKIFEIQSMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC
| 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
|
MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD
| 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
|
MERAPPDGPLNASGALAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSAFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMLLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGAREAAGPEPPPEAQPSPPPPPGCWGCWQKGHGEAMPLHRYGVGEAAVGAEAGEATLGGGGGGGSVASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSFTQRFRLSRDRKVAKSLAVIVSIFGLCWAPYTLLMIIRAACHGHCVPDYWYETSFWLLWANSAVNPVLYPLCHHSFRRAFTKLLCPQKLKIQPHSSLEHCWK
| 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
|
MEDNNMLPQFIHGILSTSHSLFTRSIQELDEGATTPYDYDDGEPCHKTSVKQIGAWILPPLYSLVFIFGFVGNMLVIIILIGCKKLKSMTDIYLLNLAISDLLFLLTLPFWAHYAANEWVFGNIMCKVFTGLYHIGYFGGIFFIILLTIDRYLAIVHAVFALKARTVTFGVITSVVTWVVAVFASLPGIIFTKSKQDDHHYTCGPYFTQLWKNFQTIMRNILSLILPLLVMVICYSGILHTLFRCRNEKKRHRAVRLIFAIMIVYFLFWTPYNIVLFLTTFQESLGMSNCVIDKHLDQAMQVTETLGMTHCCINPVIYAFVGEKFRRYLSIFFRKHIAKRLCKQCPVFYRETADRVSSTFTPSTGEQEVSVGL
| 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
|
MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC
| 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
|
MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
| 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
|
MAAGRPVRGPELAPRRLLQLLLLVLLGGPGRGAALSGNVTGPGPHSASGSSRRDVPVTSPPPPLLSHCGRAAHCEPLRYNVCLGSALPYGATTTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDHFPEGCPNEVQNIKFNSSGQCEAPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRFGEPTSSETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIKSNHPGLLSEKAASKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERSFRDYVLCQANVTIGLPTKKPIPDCEIKNRPSLLVEKINLFAMFGTGIAMSTWVWTKATLLIWRRTWCRLTGHSDDEPKRIKKSKMIAKAFSKRRELLQNPGQELSFSMHTVSHDGPVAGLAFDLNEPSADVSSAWAQHVTKMVARRGAILPQDVSVTPVATPVPPEEQANMWLVEAEISPELEKRLGRKKKRRKRKKEVCPLRPAPELHHSAPVPATSAVPRLPQLPRQKCLVAANAWGTGESCRQGAWTLVSNPFCPEPSPHQDPFLPGASAPRVWAQGRLQGLGSIHSRTNLMEAEILDADSDF
| 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][=Branch1][F]
|
562
|
CC(C)N1CCOC(C1)COC2=CC=CC(=C2)CN3CCOCC3
|
MERAPPDGLMNASGTLAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCASSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMALVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGREAGPEPPPDAQPSPPPAPPSCWGCWPKGHGEAMPLHRYGVGEAGPGVEAGEAALGGGSGGGAAASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSITQRFRLSRDKKVAKSLAIIVSIFGLCWAPYTLLMIIRAACHGRCIPDYWYETSFWLLWANSAVNPVLYPLCHYSFRRAFTKLLCPQKLKVQPHGSLEQCWK
| 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
|
MSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPVSQPRGPGQPTKSRMSAVAAEIKQIRARRKTARMLMIVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCCLGVHHRQEDRLTRGRTSTESRKSLTTQISNFDNISKLSEQVVLTSISTLPAANGAGPLQNW
| 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
|
MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC
| 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
|
MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC
| 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
|
MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC
| 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
|
MNTSVPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPESPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDSEAQAPTKQPPKSSPNTVKRPTKKGRDRGGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTVNPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC
| 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
|
MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP
| 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
|
MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP
| 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
|
MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC
| 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][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F]
|
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