Y_affinity float64 | smiles string | seq string | Y_binary int64 | Y_log_affinity float64 | selfies string |
|---|---|---|---|---|---|
0.73 | C1C2C1C(C(C2N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Br)Cl)O)O | MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE | 1 | 6.136677 | [C][C][C][Ring1][Ring1][C][Branch2][Ring2][#Branch1][C][Branch2][Ring2][C][C][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch2][Ring1][C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Br][Cl][O][O] |
80 | CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=NN(C=C3)CC(=O)NC4=CC=C(C=C4)Cl | MLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLAAADVAVGLFAIPFAITISLGFCTDFYGCLFLACFVLVLTQSSIFSLLAVAVDRYLAICVPLRYKSLVTGTRARGVIAVLWVLAFGIGLTPFLGWNSKDSATNNCTEPWDGTTNESCCLVKCLFENVVPMSYMVYFNFFGCVLPPLLIMLVIYIKIFLVACRQLQRTELMDHSRTTLQREIHAAKSLAMIVGIFALCWLPVHAVNCVTLFQPAQGKNKPKWAMNMAILLSHANSVVNPIVYAYRNRDFRYTFHKIISRYLLCQADVKSGNG... | 1 | 4.09691 | [C][C][C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C][C][N][C][=Branch1][Ring2][=N][Ring1][=N][C][=N][N][Branch1][Branch1][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl] |
53 | CCC(C1=CC(=CO1)C2CCCC2)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C | MSNITDPQMWDFDDLNFTGMPPADEDYSPCMLETETLNKYVVIIAYALVFLLSLLGNSLVMLVILYSRVGRSVTDVYLLNLALADLLFALTLPIWAASKVNGWIFGTFLCKVVSLLKEVNFYSGILLLACISVDRYLAIVHATRTLTQKRHLVKFVCLGCWGLSMNLSLPFFLFRQAYHPNNSSPVCYEVLGNDTAKWRMVLRILPHTFGFIVPLFVMLFCYGFTLRTLFKAHMGQKHRAMRVIFAVVLIFLLCWLPYNLVLLADTLMRTQVIQESCERRNNIGRALDATEILGFLHSCLNPIIYAFIGQNFRHGFLKIL... | 1 | 4.275724 | [C][C][C][Branch1][P][C][=C][C][=Branch1][Branch1][=C][O][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][C][Ring1][Branch1][=O][N][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Branch1][C][C][C] |
173 | CC(C)(C)NC(=O)NCC1CC2=CC=CC=C2CN1C(=S)NCC3CCCN3C | MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSW... | 1 | 3.761954 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=S][N][C][C][C][C][C][N][Ring1][Branch1][C] |
605 | CC(CCN1CCC2(CC1)C=CC3=CC=CC=C23)C(=O)NCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F | MLSTSRSRFIRNTNESGEEVTTFFDYDYGAPCHKFDVKQIGAQLLPPLYSLVFIFGFVGNMLVVLILINCKKLKCLTDIYLLNLAISDLLFLITLPLWAHSAANEWVFGNAMCKLFTGLYHIGYFGGIFFIILLTIDRYLAIVHAVFALKARTVTFGVVTSVITWLVAVFASVPGIIFTKCQKEDSVYVCGPYFPRGWNNFHTIMRNILGLVLPLLIMVICYSGILKTLLRCRNEKKRHRAVRVIFTIMIVYFLFWTPYNIVILLNTFQEFFGLSNCESTSQLDQATQVTETLGMTHCCINPIIYAFVGEKFRSLFHIAL... | 1 | 3.218245 | [C][C][Branch2][Ring1][=Branch2][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][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] |
162 | CCNC1=NC=C(C2=NC(=NN21)C3=CC=CO3)C(=O)OCC | MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLP... | 1 | 3.790485 | [C][C][N][C][=N][C][=C][Branch2][Ring1][Ring1][C][=N][C][=Branch1][#Branch1][=N][N][Ring1][Branch1][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][O][C][C] |
1 | C1CCN(CC1)CCOC(=O)C2=CNC3=CC=CC=C32 | MDKLDANVSSKEGFGSVEKVVLLTFLSAVILMAILGNLLVMVAVCRDRQLRKIKTNYFIVSLAFADLLVSVLVMPFGAIELVQDIWVYGEMFCLVRTSLDVLLTTASIFHLCCISLDRYYAICCQPLVYRNKMTPLRIALMLGGCWVIPMFISFLPIMQGWNNIGIVDLIEKRKFNQNSNSTYCVFMVNKPYAITCSVVAFYIPFLLMVLAYYRIYVTAKEHARQIQVLQRAGAPAEGRPQPADQHSTHRMRTETKAAKTLCIIMGCFCLCWAPFFVTNIVDPFIDYTVPGQLWTAFLWLGYINSGLNPFLYAFLNKSFR... | 1 | 6 | [C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
73.4 | CC1=CC(=CC=C1)N2CCN(CC2)CCCCNC(=O)C3CCC4=CC=CC=C4N3 | MVNLRNAVHSFLVHLIGLLVWQCDISVSPVAAIVTDIFNTSDGGRFKFPDGVQNWPALSIVIIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDEEKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYCLTIYVLRRQALMLLHGHTEEPPGLSLDFLKCCKRNTAEEENSANPNQDQNARRRKKKERRPRGTMQAINNERKASKVLGIVFFVF... | 1 | 4.134304 | [C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2] |
21.3 | CC1=CC=CC(=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C | MAPNTSTMDEAGLPAERDFSFRILTACFLSLLILSTLLGNTLVCAAVIRFRHLRSKVTNFFVISLAVSDLLVAVLVMPWKAVAEIAGFWPLGPFCNIWVAFDIMCSTASILNLCVISVDRYWAISSPFQYERKMTPKAAFILISVAWTLSVLISFIPVQLSWHKAKPTWPLDGNFTSLEDTEDDNCDTRLSRTYAISSSLISFYIPVAIMIVTYTSIYRIAQKQIRRISALERAAVHAKNCQTTAGNGNPVECAQSESSFKMSFKRETKVLKTLSVIMGVFVCCWLPFFISNCMVPFCGSEETQPFCIDSITFDVFVWFG... | 1 | 4.67162 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][=Branch1][C][C][C][=C][Branch1][#C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][O][O][Cl][C] |
4,538 | CCN(CC)C(=O)C1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)N3CCNCC3 | MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSW... | 1 | 2.343136 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][N][C][C][N][C][C][Ring1][=Branch1] |
44 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC(C)(C)C)N)C(=O)N2CCCC2C(=O)NC(CCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N | MDSGPLWDANPTPRGTLSAPNATTPWLGRDEELAKVEIGVLATVLVLATGGNLAVLLTLGQLGRKRSRMHLFVLHLALTDLAVALFQVLPQLLWDITYRFQGPDLLCRAVKYLQVLSMFASTYMLLAMTLDRYLAVCHPLRSLQQPGQSTYLLIAAPWLLAAIFSLPQVFIFSLREVIQGSGVLDCWADFGFPWGPRAYLTWTTLAIFVLPVTMLTACYSLICHEICKNLKVKTQAWRVGGGGWRTWDRPSPSTLAATTRGLPSRVSSINTISRAKIRTVKMTFVIVLAYIACWAPFFSVQMWSVWDKNAPDEDSTNVAF... | 1 | 4.356547 | [C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][N][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=N][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][S][S][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][Branch1... |
298 | COC1=CC=CC=C1N2CCN(CC2)CCCCSC3=NC4=CC=CC=C4O3 | MEILCEDNISLSSIPNSLMQLGDGPRLYHNDFNSRDANTSEASNWTIDAENRTNLSCEGYLPPTCLSILHLQEKNWSALLTTVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAIWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVAFFIPLTIMVITYFLTIKSLQKEATLCVSDLSTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYAGRRTMQSISNEQK... | 1 | 3.525784 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
240 | CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCCN(CC2)C(=O)NS(=O)(=O)C3=CC=C(S3)Cl)C | MQAVDNLTSAPGNTSLCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLKNTVISDLLMILTFPFKILSDAKLGTGPLRTFVCQVTSVIFYFTMYISISFLGLITIDRYQKTTRPFKTSNPKNLLGAKILSVVIWAFMFLLSLPNMILTNRQPRDKNVKKCSFLKSEFGLVWHEIVNYICQVIFWINFLIVIVCYTLITKELYRSYVRTRGVGKVPRKKVNVKVFIIIAVFFICFVPFHFARIPYTLSQTRDVFDCTAENTLFYVKESTLWLTSLNACLDPFIYFFLCKSFRNSLISMLKCPNSAT... | 1 | 3.619789 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring2][=C][N][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][Cl][C] |
1.479 | CCCCC(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(COC2C(C(C(C(O2)CC)O)O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)NC(=O)C(CC6=CC=CC=C6)NC(=O)CNC(=O)C(C)NC(=O)C(CC7=CC=C(C=C7)O)N | MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAF... | 1 | 5.830032 | [C][C][C][C][C][Branch2][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][C][O][O... |
92,461 | CCC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4 | MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAF... | 0 | 1.034041 | [C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=C][Branch1][Ring2][S][Ring1][#Branch1][N][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]... |
29 | C1=CC(=CC(=C1)Cl)C#CC2=C(C=CC(=C2)Cl)OCC(=O)O | MSANATLKPLCPILEQMSRLQSHSNTSIRYIDHAAVLLHGLASLLGLVENGVILFVVGCRMRQTVVTTWVLHLALSDLLASASLPFFTYFLAVGHSWELGTTFCKLHSSIFFLNMFASGFLLSAISLDRCLQVVRPVWAQNHRTVAAAHKVCLVLWALAVLNTVPYFVFRDTISRLDGRIMCYYNVLLLNPGPDRDATCNSRQVALAVSKFLLAFLVPLAIIASSHAAVSLRLQHRGRRRPGRFVRLVAAVVAAFALCWGPYHVFSLLEARAHANPGLRPLVWRGLPFVTSLAFFNSVANPVLYVLTCPDMLRKLRRSLR... | 1 | 4.537602 | [C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][#C][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][O][C][C][=Branch1][C][=O][O] |
10,000 | C1=CC(=CC=C1CCC(=O)O)OCC2=NN=C(S2)C(=O)NC3=CC(=C(C=C3)F)F | MDTGPDQSYFSGNHWFVFSVYLLTFLVGLPLNLLALVVFVGKLQRRPVAVDVLLLNLTASDLLLLLFLPFRMVEAANGMHWPLPFILCPLSGFIFFTTIYLTALFLAAVSIERFLSVAHPLWYKTRPRLGQAGLVSVACWLLASAHCSVVYVIEFSGDISHSQGTNGTCYLEFRKDQLAILLPVRLEMAVVLFVVPLIITSYCYSRLVWILGRGGSHRRQRRVAGLLAATLLNFLVCFGPYNVSHVVGYICGESPAWRIYVTLLSTLNSCVDPFVYYFSSSGFQADFHELLRRLCGLWGQWQQESSMELKEQKGGEEQRA... | 0 | 2 | [C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][O][C][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F] |
79 | CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2O)Br)OC)OC | MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPD... | 1 | 4.102373 | [C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][Br][O][C][O][C] |
0.8 | C1CCC(CC1)CC2C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N2)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N5CCCC5C(=O)NC(CCN)C(=O)NCC(=O)N)CC(=O)N | MNSEPSWTATPSPGGTLPVPNATTPWLGRDEELAKVEIGILATVLVLATGGNLAVLLTLGRHGHKRSRMHLFVLHLALTDLGVALFQVLPQLLWDITYRFQGSDLLCRAVKYLQVLSMFASTYMLLAMTLDRYLAVCHPLRSLRQPSQSTYPLIAAPWLLAAILSLPQVFIFSLREVIQGSGVLDCWADFYFSWGPRAYITWTTMAIFVLPVAVLSACYGLICHEIYKNLKVKTQAGREERRGWRTWDKSSSSAVATAATRGLPSRVSSISTISRAKIRTVKMTFVIVLAYIACWAPFFSVQMWSVWDENAPNEDSTNVA... | 1 | 6.09691 | [C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][=C][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring2][C][S][S][C][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... |
10,000 | C1CCN(C2=CC=CC=C2C1)C(=O)C3=CC=C(C=C3)CNC(=O)NC4=C(C=CC=C4F)F | MEGALAANWSAEAANASAAPPGAEGNRTAGPPRRNEALARVEVAVLCLILLLALSGNACVLLALRTTRQKHSRLFFFMKHLSIADLVVAVFQVLPQLLWDITFRFYGPDLLCRLVKYLQVVGMFASTYLLLLMSLDRCLAICQPLRSLRRRTDRLAVLATWLGCLVASAPQVHIFSLREVADGVFDCWAVFIQPWGPKAYITWITLAVYIVPVIVLAACYGLISFKIWQNLRLKTAAAAAAEAPEGAAAGDGGRVALARVSSVKLISKAKIRTVKMTFIIVLAFIVCWTPFFFVQMWSVWDANAPKEASAFIIVMLLASL... | 0 | 2 | [C][C][C][N][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][F][F] |
157 | CC(C)CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)N | MASFSAETNSTDLLSQPWNEPPVILSMVILSLTFLLGLPGNGLVLWVAGLKMQRTVNTIWFLHLTLADLLCCLSLPFSLAHLALQGQWPYGRFLCKLIPSIIVLNMFASVFLLTAISLDRCLVVFKPIWCQNHRNVGMACSICGCIWVVAFVMCIPVFVYREIFTTDNHNRCGYKFGLSSSLDYPDFYGDPLENRSLENIVQPPGEMNDRLDPSSFQTNDHPWTVPTVFQPQTFQRPSADSLPRGSARLTSQNLYSNVFKPADVVSPKIPSGFPIEDHETSPLDNSDAFLSTHLKLFPSASSNSFYESELPQGFQDYYNL... | 1 | 3.8041 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][... |
27.4 | C=CN1C2=C(C=N1)C3=NN(C(=O)N3C(=N2)N)CC4CC4 | MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTS... | 1 | 4.562249 | [C][=C][N][C][=C][Branch1][Branch1][C][=N][Ring1][Branch1][C][=N][N][Branch1][#C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][Ring2][=N][Ring1][N][N][C][C][C][C][Ring1][Ring1] |
6.1 | CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O)SC(C4=CC=CC=C4)C(=O)OC | MMLNSSTEDGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLAVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLLAGLASLPAIIHRNVFFIENTNITVCAFHYESQNSTLPIGLGLTKNILGFLFPFLIILTSYTLIWKALKKAYEIQKNKPRNDDIFKIIMAIVLFFFFSWVPHQIFTFLDVLIQLGVIHDCRIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKKYFLQLLKYI... | 1 | 5.21467 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][P][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] |
10,000 | C1CN(CCN1CCCOC2=NN(C(=O)C=C2)C3=CC(=C(C=C3)Cl)Cl)CC4=CC=CC=C4 | MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPD... | 0 | 2 | [C][C][N][Branch2][Ring2][Branch1][C][C][N][Ring1][=Branch1][C][C][C][O][C][=N][N][Branch1][=Branch2][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.8 | CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)NNC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C | MAAEATLGPNVSWWAPSNASGCPGCGVNASDGPGSAPRPLDAWLVPLFFAALMLLGLVGNSLVIFVICRHKHMQTVTNFYIANLAATDVTFLLCCVPFTALLYPLPTWVLGDFMCKFVNYIQQVSVQATCATLTAMSVDRWYVTVFPLRALHRRTPRLALTVSLSIWVGSAAVSAPVLALHRLSPGPHTYCSEAFPSRALERAFALYNLLALYLLPLLATCACYGAMLRHLGRAAVRPAPTDGALQGQLLAQRAGAVRTKVSRLVAAVVLLFAACWGPIQLFLVLQALGPSGAWHPRSYAAYALKIWAHCMSYSNSALNP... | 1 | 5.167491 | [C][C][Branch1][C][C][C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][N][C][=Branch1][Ring1][=N][C][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][N][N][C][=Branch1][C][=O][C][Branch1][#... |
7,030 | CNC1=NC(=NC2=C1N=CN2C3C(C(C(O3)C(=O)NC)O)O)C#CC4=CC=C(C=C4)OC | MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTS... | 1 | 2.153045 | [C][N][C][=N][C][=Branch2][Ring1][S][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][Branch1][P][C][Branch1][=N][C][Branch1][Ring2][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][O][O][C][#C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C] |
7.9 | CC1CCCN1CCCOC2=CC=C(C=C2)C3=CN(C(=O)C(=C3)C4=CC=CC=C4)C | MERAPPDGLMNASGTLAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCASSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMALVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGREAGPEPPPDAQPSPPPAPPSCWGCWPKGHGEAMPLHRYGVGEAGPGVEAGEAALGGGSGGGAAASPTSSSGSSSRGTERPRSL... | 1 | 5.102373 | [C][C][C][C][C][N][Ring1][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
26,303 | CCCC[N+]1=CC=CC2=C1CCC3C2CCCC3O | MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPD... | 0 | 1.579995 | [C][C][C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][O] |
124 | CC1=CC(=CC(=C1C(C)C(C(=O)N2CC3=CC=CC=C3CC2C(=O)O)N)C)O | MELVPSARAELQSSPLVNLSDAFPSAFPSAGANASGSPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKLKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTQPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDINRRDPLVVAALHLCIALGYANSSLNPVLYAF... | 1 | 3.906578 | [C][C][=C][C][=Branch2][Ring2][#Branch2][=C][C][=Branch2][Ring2][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][O][N][C][O] |
1,500 | C1CN(CCC1S(=O)(=O)C2=CC=CC=C2)CCC3=CC=CC=C3 | MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPD... | 0 | 2.823909 | [C][C][N][Branch2][Ring1][Branch1][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
13,180 | CCCCC1=C(C2=C(N1)C=CC3=C2CN4CCC5=C(C4O3)C=CC(=C5)OC)C(=O)OCC | MNTSAPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPETPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDPEAQAPTKQPPR... | 0 | 1.880085 | [C][C][C][C][C][=C][Branch2][Ring2][=Branch1][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1][C][N][C][C][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][O][C][C] |
45 | C1CCC2C(C1)C(CCN2C(=O)C3=CC=CC=C3)(C4=CC=CC=C4)O | MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKC... | 1 | 4.346787 | [C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Branch2][Ring1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
525 | CC1=NN=C(N1C2=CC=C(C=C2)OC)C3=CC=C(C=C3)C4=CC=CC=C4OC | MRLSAGPDAGPSGNSSPWWPLATGAGNTSREAEALGEGNGPPRDVRNEELAKLEIAVLAVTFAVAVLGNSSVLLALHRTPRKTSRMHLFIRHLSLADLAVAFFQVLPQMCWDITYRFRGPDWLCRVVKHLQVFGMFASAYMLVVMTADRYIAVCHPLKTLQQPARRSRLMIAAAWVLSFVLSTPQYFVFSMIEVNNVTKARDCWATFIQPWGSRAYVTWMTGGIFVAPVVILGTCYGFICYNIWCNVRGKTASRQSKGAEQAGVAFQKGFLLAPCVSSVKSISRAKIRTVKMTFVIVTAYIVCWAPFFIIQMWSVWDPMS... | 1 | 3.279841 | [C][C][=N][N][=C][Branch1][S][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] |
84 | COC1=CC(=C(C=C1C2CC2CN)Cl)Cl.Cl | MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQK... | 1 | 4.075721 | [C][O][C][=C][C][=Branch1][S][=C][Branch1][N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][N][Cl][Cl].[Cl] |
331.13 | CC(=O)N1C(CC(=O)C2=CC=CC=C2N(C(=O)C1CC34CC5CC(C3)CC(C5)C4)CC6=CC=CC=C6F)C(=O)CC(=O)O | MDLLKLNRSLQGPGPGSGSSLCRPGVSLLNSSSAGNLSCETPRIRGTGTRELELTIRITLYAVIFLMSVGGNVLIIVVLGLSRRLRTVTNAFLLSLAVSDLLLAVACMPFTLLPNLMGTFIFGTVICKAVSYLMGVSVSVSTLNLAAIALERYSAICRPLQARVWQTRSHAARVILATWLLSGLLMVPYPVYTVVQPVGPRILQCMHLWPSERVQQMWSVLLLILLFFIPGVVMAVAYGLISRELYLGLRFDGDNDSETQSRVRNQGGLPGGAAAPGPVHQNGGCRHVTSLTGEDSDGCYVQLPRSRLEMTTLTTPTTGP... | 1 | 3.480001 | [C][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch2][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][Ring1][#C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1... |
4,360 | CC(C)(C)OC(=O)NCCNC1=NC2=NC(=NN2C(=N1)NCCNC(=O)OC(C)(C)C)C3=CC=CO3 | MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTS... | 1 | 2.360514 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=N][C][=Branch2][Ring1][N][=N][N][Ring1][Branch1][C][=Branch1][Ring2][=N][Ring1][=Branch2][N][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1] |
630 | COC1=CC(=C(C=C1C(=O)NC2CCN(C2)CC3=CC=CC=C3)Cl)NC(=O)C4=CC=CC=C4 | MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPD... | 1 | 3.200659 | [C][O][C][=C][C][=Branch2][Ring1][P][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Ring2][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
1.42 | C1C2C1C(C(C2N3C=NC4=C3N=C(N=C4NCC5=CC=CC6=CC=CC=C65)Cl)O)O | MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE | 1 | 5.847712 | [C][C][C][Ring1][Ring1][C][Branch2][Ring2][#Branch2][C][Branch2][Ring2][Branch1][C][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch2][Ring1][Branch1][N][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][Cl][O][O] |
1,600 | CCCN1CC2=CC=CC=C2C3C1COC4=CC(=C(C=C34)O)O.Cl | MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPD... | 1 | 2.79588 | [C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][O][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][O].[Cl] |
606 | CC(C)OC1=CC=CC=C1N2CCN(CC2)CC(CNC(=O)C3=CC4=C(C=C3)C(=O)N(C4=O)C5=CC=C(C=C5)Cl)O | MNPDLDTGHNTSAPAHWGELKNANFTGPNQTSSNSTLPQLDITRAISVGLVLGAFILFAIVGNILVILSVACNRHLRTPTNYFIVNLAMADLLLSFTVLPFSAALEVLGYWVLGRIFCDIWAAVDVLCCTASILSLCAISIDRYIGVRYSLQYPTLVTRRKAILALLSVWVLSTVISIGPLLGWKEPAPNDDKECGVTEEPFYALFSSLGSFYIPLAVILVMYCRVYIVAKRTTKNLEAGVMKEMSNSKELTLRIHSKNFHEDTLSSTKAKGHNPRSSIAVKLFKFSREKKAAKTLGIVVGMFILCWLPFFIALPLGSLF... | 1 | 3.217527 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][Bra... |
3,000 | C1=CC(=CN=C1)C2=CSC(=N2)C3=CC=C(C=C3)S(=O)(=O)NC4=CC=C(C=C4)CCNCC(C5=CN=CC=C5)O | MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRFHVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSG... | 1 | 2.522879 | [C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][N][C][C][Branch1][=Branch2][C][=C][N][=C][C][=C][Ring... |
255 | CC1=C(SC(=N1)NC(=O)C2=CC=CC=N2)S(=O)(=O)CC3=C(C=C(C=C3)Cl)F | MPGKRGLGWWWARLPLCLLLSLYGPWMPSSLGKPKGHPHMNSIRIDGDITLGGLFPVHGRGSEGKPCGELKKEKGIHRLEAMLFALDRINNDPDLLPNITLGARILDTCSRDTHALEQSLTFVQALIEKDGTEVRCGSGGPPIITKPERVVGVIGASGSSVSIMVANILRLFKIPQISYASTAPDLSDNSRYDFFSRVVPSDTYQAQAMVDIVRALKWNYVSTVASEGSYGESGVEAFIQKSREDGGVCIAQSVKIPREPKAGEFDKIIRRLLETSNARAVIIFANEDDIRRVLEAARRANQTGHFFWMGSDSWGSKIAP... | 1 | 3.59346 | [C][C][=C][Branch2][Ring1][Branch1][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][F] |
90 | CCCCNC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C=C2)CC(=O)O)Cl)NS(=O)(=O)C3=C(C=C(C=C3)Cl)Cl | MSANATLKPLCPILEQMSRLQSHSNTSIRYIDHAAVLLHGLASLLGLVENGVILFVVGCRMRQTVVTTWVLHLALSDLLASASLPFFTYFLAVGHSWELGTTFCKLHSSIFFLNMFASGFLLSAISLDRCLQVVRPVWAQNHRTVAAAHKVCLVLWALAVLNTVPYFVFRDTISRLDGRIMCYYNVLLLNPGPDRDATCNSRQVALAVSKFLLAFLVPLAIIASSHAAVSLRLQHRGRRRPGRFVRLVAAVVAAFALCWGPYHVFSLLEARAHANPGLRPLVWRGLPFVTSLAFFNSVANPVLYVLTCPDMLRKLRRSLR... | 1 | 4.045757 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][Cl][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=... |
1.4 | CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)C#N)C4=CC(=C(C=C4)Cl)Cl | MDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINCKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPGIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRCRNEKKRHRAVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEKFRNYLLVFFQKHIAKRF... | 1 | 5.853872 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=... |
100,000 | CC1OC(CS1=O)C2CCC[N+]2(C)C.[I-] | MEGDSYHNATTVNGTPVNHQPLERHRLWEVITIAAVTAVVSLITIVGNVLVMISFKVNSQLKTVNNYYLLSLACADLIIGIFSMNLYTTYILMGRWALGSLACDLWLALDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTPKRAGIMIGLAWLISFILWAPAILCWQYLVGKRTVPLDECQIQFLSEPTITFGTAIAAFYIPVSVMTILYCRIYRETEKRTKDLADLQGSDSVTKAEKRKPAHRALFRSCLRCPRPTLAQRERNQASWSSSRRSTSTTGKPSQATGPSANWAKAEQLTTCSSYPSSEDEDKPATDPV... | 0 | 1 | [C][C][O][C][Branch1][=Branch1][C][S][Ring1][Branch1][=O][C][C][C][C][N+1][Ring1][Branch1][Branch1][C][C][C].[I-1] |
1,030 | COC1=CC=C(C=C1)C(CNC(=O)NC2=CC=C(C=C2)F)N3CCN(CC3)C4CCCCC4 | MTTSLDTVETFGTTSYYDDVGLLCEKADTRALMAQFVPPLYSLVFTVGLLGNVVVVMILIKYRRLRIMTNIYLLNLAISDLLFLVTLPFWIHYVRGHNWVFGHGMCKLLSGFYHTGLYSEIFFIILLTIDRYLAIVHAVFALRARTVTFGVITSIVTWGLAVLAALPEFIFYETEELFEETLCSALYPEDTVYSWRHFHTLRMTIFCLVLPLLVMAICYTGIIKTLLRCPSKKKYKAIRLIFVIMAVFFIFWTPYNVAILLSSYQSILFGNDCERSKHLDLVMLVTEVIAYSHCCMNPVIYAFVGERFRKYLRHFFHRHL... | 1 | 2.987163 | [C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
92,441 | CC1=CC=C(C=C1)CN2C=CC(=N2)NC(=O)C3=NOC4=C3CCC5=C4C=CC(=C5)OC | MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAF... | 0 | 1.034135 | [C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C] |
501.19 | C1CN(CC2=CC=CC=C21)CCCCN3C(=O)C4=CC=CC=C4C3=O | MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGV... | 1 | 3.299998 | [C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
86 | CC1=CC(=CC(=C1CC2=NCCN2C)C)C(C)(C)C | MSPLNQSAEGLPQEASNRSLNATETSEAWDPRTLQALKISLAVVLSVITLATVLSNAFVLTTILLTRKLHTPANYLIGSLATTDLLVSILVMPISIAYTITHTWNFGQILCDIWLSSDITCCTASILHLCVIALDRYWAITDALEYSKRRTAGHAATMIAIVWAISICISIPPLFWRQAKAQEEMSDCLVNTSQISYTIYSTCGAFYIPSVLLIILYGRIYRAARNRILNPPSLYGKRFTTAHLITGSAGSSLCSLNSSLHEGHSHSAGSPLFFNHVKIKLADSALERKRISAARERKATKILGIILGAFIICWLPFFVV... | 1 | 4.065502 | [C][C][=C][C][=Branch2][Ring1][C][=C][C][=Branch1][=N][=C][Ring1][=Branch1][C][C][=N][C][C][N][Ring1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
16 | CNC(=O)CC1=CC=C(C=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O | MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLP... | 1 | 4.79588 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O] |
100,000 | C1COCC1NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O | MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTS... | 0 | 1 | [C][C][O][C][C][Ring1][Branch1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O] |
10 | CCCC1=NC(=NN1)C2=CC(=C(C=C2)OC3=C(C=C(C=C3)CC(=O)O)OC)NS(=O)(=O)C4=C(C=C(C=C4)Cl)Cl | MKSPFYRCQNTTSVEKGNSAVMGGVLFSTGLLGNLLALGLLARSGLGWCSRRPLRPLPSVFYMLVCGLTVTDLLGKCLLSPVVLAAYAQNRSLRVLAPALDNSLCQAFAFFMSFFGLSSTLQLLAMALECWLSLGHPFFYRRHITLRLGALVAPVVSAFSLAFCALPFMGFGKFVQYCPGTWCFIQMVHEEGSLSVLGYSVLYSSLMALLVLATVLCNLGAMRNLYAMHRRLQRHPRSCTRDCAEPRADGREASPQPLEELDHLLLLALMTVLFTMCSLPVIYRAYYGAFKDVKEKNRTSEEAEDLRALRFLSVISIVDP... | 1 | 5 | [C][C][C][C][=N][C][=Branch1][Branch1][=N][N][Ring1][Branch1][C][=C][C][=Branch2][Ring1][=N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][Bran... |
32 | CC1=CN=C(C=C1)CNCC2(CC3CCC(C2)N3C(=O)C4=CSC=C4)O | MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPAS... | 1 | 4.49485 | [C][C][=C][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][C][Branch2][Ring1][=Branch2][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][O] |
1,690 | COC1=CC=C(C=C1)C(=O)NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4 | MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE | 1 | 2.772113 | [C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] |
1,900 | C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O | MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPD... | 1 | 2.721246 | [C][C][N][C][C][Branch2][Ring1][Ring2][C][=C][C][=Branch1][=C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][O][Cl][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O] |
110 | CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N(C)C(CCCC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)N | MDSSTGPGNTSDCSDPLAQASCSPAPGSWLNLSHVDGNQSDPCGLNRTGLGGNDSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHF... | 1 | 3.958607 | [C][C][C][C][C][Branch2][=Branch1][S][C][=Branch1][C][=O][N][C][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][Branch1][C][C][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Bra... |
138 | C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4=CC5=C(C=C4Cl)OCO5 | MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAF... | 1 | 3.860121 | [C][C][N][Branch2][Ring1][#Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][O][Ring1][Branch2] |
10,000 | COC1=CC(=CC(=C1OC)OC)NC2=NC3=C(S2)N=CN=C3Cl | MLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLAAADVAVGLFAIPFAITISLGFCTDFYGCLFLACFVLVLTQSSIFSLLAVAVDRYLAICVPLRYKSLVTGTRARGVIAVLWVLAFGIGLTPFLGWNSKDSATNNCTEPWDGTTNESCCLVKCLFENVVPMSYMVYFNFFGCVLPPLLIMLVIYIKIFLVACRQLQRTELMDHSRTTLQREIHAAKSLAMIVGIFALCWLPVHAVNCVTLFQPAQGKNKPKWAMNMAILLSHANSVVNPIVYAYRNRDFRYTFHKIISRYLLCQADVKSGNG... | 0 | 2 | [C][O][C][=C][C][=Branch1][N][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][=C][N][=C][Ring1][#Branch1][Cl] |
368.85 | C1CN(CCN1CC2=C(C(=CC=C2)Cl)Cl)C3=NC=C(C=N3)CC4=CC=CC=C4 | MADAQNISLDSPGSVGAVAVPVVFALIFLLGTVGNGLVLAVLLQPGPSAWQEPGSTTDLFILNLAVADLCFILCCVPFQATIYTLDAWLFGALVCKAVHLLIYLTMYASSFTLAAVSVDRYLAVRHPLRSRALRTPRNARAAVGLVWLLAALFSAPYLSYYGTVRYGALELCVPAWEDARRRALDVATFAAGYLLPVAVVSLAYGRTLRFLWAAVGPAGAAAAEARRRATGRAGRAMLAVAALYALCWGPHHALILCFWYGRFAFSPATYACRLASHCLAYANSCLNPLVYALASRHFRARFRRLWPCGRRRRHRARRAL... | 0 | 3.43315 | [C][C][N][Branch2][Ring1][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][Cl][C][=N][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
12 | C1CCC(CC1)NC(=O)C2CCN(CC2)CC3=CC(=CC=C3)NC(=O)C4=CC=CC(=C4)C#N | MDLHLFDYSEPGNFSDISWPCNSSDCIVVDTVMCPNMPNKSVLLYTLSFIYIFIFVIGMIANSVVVWVNIQAKTTGYDTHCYILNLAIADLWVVLTIPVWVVSLVQHNQWPMGELTCKVTHLIFSINLFGSIFFLTCMSVDRYLSITYFTNTPSSRKKMVRRVVCILVWLLAFCVSLPDTYYLKTVTSASNNETYCRSFYPEHSIKEWLIGMELVSVVLGFAVPFSIIAVFYFLLARAISASSDQEKHSSRKIIFSYVVVFLVCWLPYHVAVLLDIFSILHYIPFTCRLEHALFTALHVTQCLSLVHCCVNPVLYSFINR... | 1 | 4.920819 | [C][C][C][C][Branch1][Branch1][C][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][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N] |
239 | CCCCC(C(=O)NC1CC(=O)NCCCCC(N(C(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(N(C1=O)C)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)C)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C)C(=O)N)NC(=O)C | MNSSFHLHFLDLNLNATEGNLSGPNVKNKSSPCEDMGIAVEVFLTLGVISLLENILVIGAIVKNKNLHSPMYFFVCSLAVADMLVSMSSAWETITIYLLNNKHLVIADAFVRHIDNVFDSMICISVVASMCSLLAIAVDRYVTIFYALRYHHIMTARRSGAIIAGIWAFCTGCGIVFILYSESTYVILCLISMFFAMLFLLVSLYIHMFLLARTHVKRIAALPGASSARQRTSMQGAVTVTMLLGVFTVCWAPFFLHLTLMLSCPQNLYCSRFMSHFNMYLILIMCNSVMDPLIYAFRSQEMRKTFKEIICCRGFRIACS... | 1 | 3.621602 | [C][C][C][C][C][Branch2][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Branch2][Ring1][N][Branch2][#Branch1][=C][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch1][N][Branch2][Ring2][P][C][=Branch1][C][=O][C][Branch2][Ring1... |
4.4 | C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F | MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPD... | 1 | 5.356547 | [C][C][N][Branch2][Ring1][Ring2][C][C][C][Ring1][=Branch1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F] |
39 | CC1=C(C=C(N1C)C2=CC=CC=C2)C(=O)N(C)CCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl | MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQK... | 1 | 4.408935 | [C][C][=C][Branch1][P][C][=C][Branch1][Branch1][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][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] |
2.3 | CC1CN(CCN1C(C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(C=CN=C4C)C)C | MDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINCKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPGIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRCRNEKKRHRAVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEKFRNYLLVFFQKHIAKRF... | 1 | 5.638272 | [C][C][C][N][Branch2][Ring1][N][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][=C][N][=C][Ring1][=Branch... |
79 | C1CN2C3CCN(CC3C4=C2C(=CC=C4)SC1)CCCC(=O)C5=C(C=C(C=C5)Br)N | MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQK... | 1 | 4.102373 | [C][C][N][C][C][C][N][Branch2][Ring1][Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][=Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][S][C][Ring1][P][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br][N] |
15.5 | C1=CC2=C(C(=C1)OCC(=O)NS(=O)(=O)C3=CC(=C(S3)Cl)Cl)C(=CN2)SC4=CC(=C(C=C4)Cl)Cl | MASMWAPEHSAEAHSNLSSTTDDCGSVSVAFPITMMVTGFVGNALAMLLVSRSYRRRESKRKKSFLLCIGWLALTDLVGQLLTSPVVILVYLSQRRWEQLDPSGRLCTFFGLTMTVFGLSSLLVASAMAVERALAIRAPHWYASHMKTRATPVLLGVWLSVLAFALLPVLGVGRYSVQWPGTWCFISTGPAGNETDPAREPGSVAFASAFACLGLLALVVTFACNLATIKALVSRCRAKAAVSQSSAQWGRITTETAIQLMGIMCVLSVCWSPLLIMMLKMIFNQMSVEQCKTQMGKEKECNSFLIAVRLASLNQILDPW... | 1 | 4.809668 | [C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][Branch1][Ring2][S][Ring1][Branch1][Cl][Cl][C][=Branch1][=Branch1][=C][N][Ring2][Ring1][=Branch1][S][C][=C][C][=Branch1][=Branch2][=C][Branch1][Bra... |
32,000 | C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)CNS(=O)(=O)C4=CC=CC=C4 | MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAF... | 0 | 1.49485 | [C][C][N][Branch1][#C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
1.44 | CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F | MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPD... | 1 | 5.841637 | [C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
0.15 | CCCCC(C(=O)NC(CC1=CN=CN1)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)N | MGTARIAPGLALLLCCPVLSSAYALVDADDVMTKEEQIFLLHRAQAQCEKRLKEVLQRPASIMESDKGWTSASTSGKPRKDKASGKLYPESEEDKEAPTGSRYRGRPCLPEWDHILCWPLGAPGEVVAVPCPDYIYDFNHKGHAYRRCDRNGSWELVPGHNRTWANYSECVKFLTNETREREVFDRLGMIYTVGYSVSLASLTVAVLILAYFRRLHCTRNYIHMHLFLSFMLRAVSIFVKDAVLYSGATLDEAERLTEEELRAIAQAPPPPATAAAGYAGCRVAVTFFLYFLATNYYWILVEGLYLHSLIFMAFFSEKKY... | 1 | 6.823909 | [C][C][C][C][C][Branch2][#Branch1][S][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Bran... |
21 | CCC1CC2=C(C=C(C=C2)O)C(C1N)(C)C | MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSW... | 1 | 4.677781 | [C][C][C][C][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][Branch1][C][Ring1][O][N][Branch1][C][C][C] |
2,511.89 | CCC1=C(C=CC=C1CCN2CCC(CC2)C(=O)O)C3=NSC(=N3)C4=CC(=C(C=C4)OC(C)C)C(F)(F)F | MATALPPRLQPVRGNETLREHYQYVGKLAGRLKEASEGSTLTTVLFLVICSFIVLENLMVLIAIWKNNKFHNRMYFFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMFVALGASTCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLGALPILGWNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIYFLVKSSSRKVANHNNSERSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQACPILFKAQWFIVLAVLNSAMNPVIYTLASKEMRRAFFRLVCNCLVRG... | 1 | 2.599999 | [C][C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=N][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=Branch1][=C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][C][Branch1][C][F][Branch... |
103 | CC(=C)CNC1=C2C3=C(C(=O)N(C=N3)C4=CC(=C(C=C4)OC)F)SC2=NC=C1 | MVGLLLFFFPAIFLEVSLLPRSPGRKVLLAGASSQRSVARMDGDVIIGALFSVHHQPPAEKVPERKCGEIREQYGIQRVEAMFHTLDKINADPVLLPNITLGSEIRDSCWHSSVALEQSIEFIRDSLISIRDEKDGINRCLPDGQSLPPGRTKKPIAGVIGPGSSSVAIQVQNLLQLFDIPQIAYSATSIDLSDKTLYKYFLRVVPSDTLQARAMLDIVKRYNWTYVSAVHTEGNYGESGMDAFKELAAQEGLCIAHSDKIYSNAGEKSFDRLLRKLRERLPKARVVVCFCEGMTVRGLLSAMRRLGVVGEFSLIGSDGW... | 1 | 3.987163 | [C][C][=Branch1][C][=C][C][N][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][Branch1][C][=N][Ring1][#Branch1][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][F][S][C][Ring2][Ring1][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] |
809 | CNC(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)N | MVNSTHRGMHTSLHLWNRSSYRLHSNASESLGKGYSDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAVIICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTGAIRQGANMKGAITLTILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSIIDPLIYALRSQELRKTFKEIICCY... | 1 | 3.092051 | [C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][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][C][=C][C][=C][Ring1][=Branch1][N] |
117 | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)OC4=CC=CC(=C4)[N+](=O)[O-] | MGSSVYITVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGVRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDGNSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCRHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFQAGGSSAWALA... | 1 | 3.931814 | [C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][N][C][=Branch1][Ring2][=N][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] |
14,125 | CCCN(CCC)C1CC2=C(CC1C)C(=CC=C2)O | MDPLNLSWYDDDPESRNWSRPFNGSEGKADRPPYNYYAMLLTLLIFVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPMLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRANLKAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPD... | 0 | 1.850012 | [C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch2][O] |
0.631 | CC1CN(CCN1)C2=CC=CC(=C2)CC3CCN(CC3)CCOC4=CC=CC5=C4C=CC(=N5)C | MSPLNQSAEGLPQEASNRSLNATETSEAWDPRTLQALKISLAVVLSVITLATVLSNAFVLTTILLTRKLHTPANYLIGSLATTDLLVSILVMPISIAYTITHTWNFGQILCDIWLSSDITCCTASILHLCVIALDRYWAITDALEYSKRRTAGHAATMIAIVWAISICISIPPLFWRQAKAQEEMSDCLVNTSQISYTIYSTCGAFYIPSVLLIILYGRIYRAARNRILNPPSLYGKRFTTAHLITGSAGSSLCSLNSSLHEGHSHSAGSPLFFNHVKIKLADSALERKRISAARERKATKILGIILGAFIICWLPFFVV... | 1 | 6.199971 | [C][C][C][N][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C] |
131 | CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N4C5CCC4CC5)C(C)CNCCCC6=C7C=CC=NC7=CC=C6)C | MANSASPEQNQNHCSAINNSIPLMQGNLPTLTLSGKIRVTVTFFLFLLSATFNASFLLKLQKWTQKKEKGKKLSRMKLLLKHLTLANLLETLIVMPLDGMWNITVQWYAGELLCKVLSYLKLFSMYAPAFMMVVISLDRSLAITRPLALKSNSKVGQSMVGLAWILSSVFAGPQLYIFRMIHLADSSGQTKVFSQCVTHCSFSQWWHQAFYNFFTFSCLFIIPLFIMLICNAKIIFTLTRVLHQDPHELQLNQSKNNIPRARLKTLKMTVAFATSFTVCWTPYYVLGIWYWFDPEMLNRLSDPVNHFFFLFAFLNPCFDP... | 1 | 3.882729 | [C][C][=C][C][=Branch2][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][=Branch1][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][C... |
100 | CC1(OCC(C(O1)C2=CC=CC=C2)NC(=O)NC3=CC=CC=C3Br)C | MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVL... | 1 | 4 | [C][C][Branch2][Ring2][Ring1][O][C][C][Branch1][#C][C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C] |
4.5 | COC1=CC(=CC(=C1OC)OC)C2=CC3=NC(=NN3C(=N2)N)C4=CC=CO4 | MGSSVYITVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGVRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDGNSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCRHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFQAGGSSAWALA... | 1 | 5.346787 | [C][O][C][=C][C][=Branch1][N][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][C][=C][C][=N][C][=Branch1][N][=N][N][Ring1][Branch1][C][=Branch1][Ring2][=N][Ring1][=Branch2][N][C][=C][C][=C][O][Ring1][Branch1] |
10,300 | CC1=C(C(=C(C#N)C#N)OC1(C)C2=C(C(=C(C=C2)Cl)Cl)Cl)C#N | MNGTYNTCGSSDLTWPPAIKLGFYAYLGVLLVLGLLLNSLALWVFCCRMQQWTETRIYMTNLAVADLCLLCTLPFVLHSLRDTSDTPLCQLSQGIYLTNRYMSISLVTAIAVDRYVAVRHPLRARGLRSPRQAAAVCAVLWVLVIGSLVARWLLGIQEGGFCFRSTRHNFNSMAFPLLGFYLPLAVVVFCSLKVVTALAQRPPTDVGQAEATRKAARMVWANLLVFVVCFLPLHVGLTVRLAVGWNACALLETIRRALYITSKLSDANCCLDAICYYYMAKEFQEASALAVAPSAKAHKSQDSLCVTLA | 0 | 1.987163 | [C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][Branch2][=C][Branch1][Ring1][C][#N][C][#N][O][C][Ring1][#Branch2][Branch1][C][C][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl][C][#N] |
10,275 | CC1C2CC3=C(C1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O.Br | MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSW... | 0 | 1.988218 | [C][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][Ring1][=Branch1][Branch1][S][C][C][N][Ring1][Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][=Branch1][C][=C][Ring2][Ring1][Ring1][O].[Br] |
39 | C1CN(CCN1CC=CCN2C(=O)CC3=CC=CC=C32)C4=CC=CC5=CC=CC=C54 | MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPAS... | 1 | 4.408935 | [C][C][N][Branch2][Ring1][#Branch2][C][C][N][Ring1][=Branch1][C][C][=C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
256 | CC(C)C1CN(C2=CC=CC=C2CN1C(=O)C)CC3=CC=CC=C3 | MSQRQSQSPNQTLISITNDTETSSSVVSNDTTHKGWTGDNSPGIEALCAIYITYAGIISVGILGNAILIKVFFKTKSMQTVPNIFITSLAFGDLLLLLTCVPVDATHYLAEGWLFGKVGCKVLSFIRLTSVGVSVFTLTILSADRYKAVVKPLERQPPNAILKTCAKAGGIWIVSMIFALPEAIFSNVYTFQDPNRNVTFESCNSYPISERLLQEIHSLLCFLVFYIIPLSIISVYYSLIARTLYKSTLNIPTEEQSHARKQIESRKRIAKTVLVLVALFALCWLPNHLLYLYHSFTYESYANHSDVPFVIIIFSRVLAF... | 1 | 3.59176 | [C][C][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
15.8 | C1CN(CCN1CCCCCCCCCCN)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4 | MNTSVPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPESPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDSEAQAPTKQPPK... | 1 | 4.801343 | [C][C][N][Branch1][P][C][C][N][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][N][N][=C][C][=C][Ring1][=Branch1] |
194 | CNC1=NC2=NC(=NN2C(=N1)NC(=O)C3=CC=CC=C3)C4=CC=CO4 | MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTS... | 1 | 3.712198 | [C][N][C][=N][C][=N][C][=Branch2][Ring1][Branch2][=N][N][Ring1][Branch1][C][=Branch1][Ring2][=N][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] |
5 | C1CCN(C1)CCNC(=O)C2=CC3=C(C=C2)C=C(C=C3)N4C=NC5=C(C4=O)SC(=C5)C6=CC=C(C=C6)Cl | MSVGAMKKGVGRAVGLGGGSGCQATEEDPLPNCGACAPGQGGRRWRLPQPAWVEGSSARLWEQATGTGWMDLEASLLPTGPNASNTSDGPDNLTSAGSPPRTGSISYINIIMPSVFGTICLLGIIGNSTVIFAVVKKSKLHWCNNVPDIFIINLSVVDLLFLLGMPFMIHQLMGNGVWHFGETMCTLITAMDANSQFTSTYILTAMAIDRYLATVHPISSTKFRKPSVATLVICLLWALSFISITPVWLYARLIPFPGGAVGCGIRLPNPDTDLYWFTLYQFFLAFALPFVVITAAYVRILQRMTSSVAPASQRSIRLRT... | 1 | 5.30103 | [C][C][C][N][Branch1][Ring2][C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][N][C][=N][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][S][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=... |
0.2188 | CC(=O)NCC=C(C1=CC=CC=C1)C2=CC(=CC=C2)OC | MSENGSFANCCEAGGWAVRPGWSGAGSARPSRTPRPPWVAPALSAVLIVTTAVDVVGNLLVILSVLRNRKLRNAGNLFLVSLALADLVVAFYPYPLILVAIFYDGWALGEEHCKASAFVMGLSVIGSVFNITAIAINRYCYICHSMAYHRIYRRWHTPLHICLIWLLTVVALLPNFFVGSLEYDPRIYSCTFIQTASTQYTAAVVVIHFLLPIAVVSFCYLRIWVLVLQARRKAKPESRLCLKPSDLRSFLTMFVVFVIFAICWAPLNCIGLAVAINPQEMAPQIPEGLFVTSYLLAYFNSCLNAIVYGLLNQNFRREYK... | 1 | 6.659953 | [C][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C] |
1,200 | C1=CC(=CC=C1CCNCC(COC2=CC=C(C=C2)O)O)NC(=O)CC3=CC=C(C=C3)Cl | MAPWPHENSSLAPWPDLPTLAPNTANTSGLPGVPWEAALAGALLALAVLATVGGNLLVIVAIAWTPRLQTMTNVFVTSLAAADLVMGLLVVPPAATLALTGHWPLGATGCELWTSVDVLCVTASIETLCALAVDRYLAVTNPLRYGALVTKRCARTAVVLVWVVSAAVSFAPIMSQWWRVGADAEAQRCHSNPRCCAFASNMPYVLLSSSVSFYLPLLVMLFVYARVFVVATRQLRLLRGELGRFPPEESPPAPSRSLAPAPVGTCAPPEGVPACGRRPARLLPLREHRALCTLGLIMGTFTLCWLPFFLANVLRALGGP... | 1 | 2.920819 | [C][=C][C][=Branch2][Ring1][O][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl] |
0.84 | COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4 | MDVFSFGQGNNTTASQEPFGTGGNVTSISDVTFSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVRKVEKKGAGTSLGTSSAPPPKKSLNGQPGSGDWRRCAENRAVGTPCTNGAVRQGDDEATLEVIEVHRVGNSKEHLPLPSESGSNSYAPAC... | 1 | 6.075721 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] |
240 | CC1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3CN(CC3C4=CC=C(C=C4)Cl)C5CCOCC5)C(C(C)C)N | MNSSFHLHFLDLNLNATEGNLSGPNVKNKSSPCEDMGIAVEVFLTLGVISLLENILVIGAIVKNKNLHSPMYFFVCSLAVADMLVSMSSAWETITIYLLNNKHLVIADAFVRHIDNVFDSMICISVVASMCSLLAIAVDRYVTIFYALRYHHIMTARRSGAIIAGIWAFCTGCGIVFILYSESTYVILCLISMFFAMLFLLVSLYIHMFLLARTHVKRIAALPGASSARQRTSMQGAVTVTMLLGVFTVCWAPFFLHLTLMLSCPQNLYCSRFMSHFNMYLILIMCNSVMDPLIYAFRSQEMRKTFKEIICCRGFRIACS... | 1 | 3.619789 | [C][C][=C][C][=Branch2][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][Branch1][S][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Br... |
10 | CC1=CC(=CC=C1)N2CCN(CC2)CCCCCCN3CCN(CC3)C4=CC=CC=C4 | MEILCEDNISLSSIPNSLMQLGDGPRLYHNDFNSRDANTSEASNWTIDAENRTNLSCEGYLPPTCLSILHLQEKNWSALLTTVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAIWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVAFFIPLTIMVITYFLTIKSLQKEATLCVSDLSTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYAGRRTMQSISNEQK... | 1 | 5 | [C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
108.5 | CC1=NC(=CC(=C1)C2=C3CCOC(CN3C(=N2)C4=CC(=C(C=C4)OC(F)F)OC)CF)CO | MGSLLALLALLLLWGAVAEGPAKKVLTLEGDLVLGGLFPVHQKGGPAEDCGPVNEHRGIQRLEAMLFALDRINRDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLSRGADGSRHICPDGSYATHGDAPTAITGVIGGSYSDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNICVATSEKVGRAMSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAASQRLNASFTWVASDGWGALESVVAGSEGAAEGAITIELA... | 1 | 3.96457 | [C][C][=N][C][=Branch2][Ring2][P][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][C][O][C][Branch2][Ring1][#C][C][N][Ring1][#Branch1][C][=Branch1][Ring2][=N][Ring1][#Branch2][C][=C][C][=Branch1][=C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][O][C][C][F][C][O] |
4,510 | C[N+](C)(C)CCOC(=O)N | MNNSTNSSNNGLAITSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKEKKEPVANQDPVSPSLVQGRIVKPNNNNMPGGDGGLEHNKIQNGKAPRDGVTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSRDDNS... | 1 | 2.345823 | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][N] |
11,000 | CC1C2CC3=CC4=C(C=C3C1(CCN2CC5CC5)C)N=C(N4)C | MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSW... | 0 | 1.958607 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Branch1][N][C][C][N][Ring1][N][C][C][C][C][Ring1][Ring1][C][N][=C][Branch1][Ring2][N][Ring1][S][C] |
160 | CN1CCC(=CC1)C2=CNC3=C2C=C(C=C3)N=C(C4=CC=CS4)N | MEEQGIQCAPPPPATSQTGVPLANLSHNCSADDYIYQDSIALPWKVLLVALLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASIMHLCVIALDRYWAITDAVDYSAKRTPKRAAIMIVLVWVFSISISLPPFFWRQAKAEEEVLDCFVNTDHVLYTVYSTVGAFYLPTLLLIALYGRIYVEARSRILKQTPNKTGKRLTRAQLITDSPGSTSSVTSINSRVPEVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFI... | 1 | 3.79588 | [C][N][C][C][C][=Branch1][Branch1][=C][C][Ring1][=Branch1][C][=C][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N] |
10,000 | C1C(C(C(C1O)CCC(CSC2=CC=CC=C2)O)CCCCCCC(=O)O)O | MGNASNDSQSEDCETRQWLPPGESPAISSVMFSAGVLGNLIALALLARRWRGDVGCSAGRRSSLSLFHVLVTELVFTDLLGTCLISPVVLASYARNQTLVALAPESRACTYFAFAMTFFSLATMLMLFAMALERYLSIGHPYFYQRRVSRSGGLAVLPVIYAVSLLFCSLPLLDYGQYVQYCPGTWCFIRHGRTAYLQLYATLLLLLIVSVLACNFSVILNLIRMHRRSRRSRCGPSLGSGRGGPGARRRGERVSMAEETDHLILLAIMTITFAVCSLPFTIFAYMNETSSRKEKWDLQALRFLSINSIIDPWVFAILRP... | 0 | 2 | [C][C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][Branch2][C][Branch1][Branch1][C][Ring1][Branch1][O][C][C][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][C][=Branch1][C][=O][O][O] |
20 | CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl | MAAARPARGPELPLLGLLLLLLLGDPGRGAASSGNATGPGPRSAGGSARRSAAVTGPPPPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVI... | 1 | 4.69897 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch2][Ring2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=N][Ring1][=Branch1][Cl] |
9.1 | CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O | MSPCGPLNLSLAGEATTCAAPWVPNTSAVPPSGASPALPIFSMTLGAVSNLLALALLAQAAGRLRRRRSAATFLLFVASLLATDLAGHVIPGALVLRLYTAGRAPAGGACHFLGGCMVFFGLCPLLLGCGMAVERCVGVTRPLLHAARVSVARARLALAAVAAVALAVALLPLARVGRYELQYPGTWCFIGLGPPGGWRQALLAGLFASLGLVALLAALVCNTLSGLALLRARWRRRSRRPPPASGPDSRRRWGAHGPRSASASSASSIASASTFFGGSRSSGSARRARAHDVEMVGQLVGIMVVSCICWSPMLVLVALA... | 1 | 5.040959 | [C][C][C][C][C][C][Branch2][Ring1][N][C][=C][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][=C][C][C][C][C][=Branch1][C][=O][O][O][O] |
0.31 | CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC5=CC=CC=C5S4)C6=CC=CC=C6C(F)(F)F | MMLNSSTEDGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLAVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLLAGLASLPAIIHRNVFFIENTNITVCAFHYESQNSTLPIGLGLTKNILGFLFPFLIILTSYTLIWKALKKAYEIQKNKPRNDDIFKIIMAIVLFFFFSWVPHQIFTFLDVLIQLGVIHDCRIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKKYFLQLLKYI... | 1 | 6.508638 | [C][C][C][C][C][=N][N][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][... |
10 | CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C | MAVQGSQRRLLGSLNSTPTAIPQLGLAANQTGARCLEVSISDGLFLSLGLVSLVENALVVATIAKNRNLHSPMYCFICCLALSDLLVSGSNVLETAVILLLEAGALVARAAVLQQLDNVIDVITCSSMLSSLCFLGAIAVDRYISIFYALRYHSIVTLPRARRAVAAIWVASVVFSTLFIAYYDHVAVLLCLVVFFLAMLVLMAVLYVHMLARACQHAQGIARLHKRQRPVHQGFGLKGAVTLTILLGIFFLCWGPFFLHLTLIVLCPEHPTCGCIFKNFNLFLALIICNAIIDPLIYAFHSQELRRTLKEVLTCSW | 1 | 5 | [C][C][C][C][C][Branch2][Branch2][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][#Branch1][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.