Y_affinity
float64 | smiles
string | seq
string | Y_binary
int64 | Y_log_affinity
float64 | selfies
string |
|---|---|---|---|---|---|
91
|
COC1=CC(=C(C=C1)S(=O)(=O)N2C(CCC3=CC=CC=C32)CCS(=O)(=O)N4CCC(CC4)NCCC5=CC=CC=C5)OC
|
MNSEPSWTATPSPGGTLPVPNATTPWLGRDEELAKVEIGILATVLVLATGGNLAVLLTLGRHGHKRSRMHLFVLHLALTDLGVALFQVLPQLLWDITYRFQGSDLLCRAVKYLQVLSMFASTYMLLAMTLDRYLAVCHPLRSLRQPSQSTYPLIAAPWLLAAILSLPQVFIFSLREVIQGSGVLDCWADFYFSWGPRAYITWTTMAIFVLPVAVLSACYGLICHEIYKNLKVKTQAGREERRGWRTWDKSSSSAVATAATRGLPSRVSSISTISRAKIRTVKMTFVIVLAYIACWAPFFSVQMWSVWDENAPNEDSTNVAFTISMLLGNLSSCCNPWIYMGFNSRLLPRSLSHHACCTGSKPQVHRQLSTSSLTSRRTTLLTHACGSPTLRLSLNLSLRAKPRPAGSLKDLEQVDGEATMETSIF
| 1
| 4.040959
|
[C][O][C][=C][C][=Branch2][Branch1][=N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
|
0.389
|
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
|
MQGNGSALPNASQPVLRGDGARPSWLASALACVLIFTIVVDILGNLLVILSVYRNKKLRNAGNIFVVSLAVADLVVAIYPYPLVLMSIFNNGWNLGYLHCQVSGFLMGLSVIGSIFNITGIAINRYCYICHSLKYDKLYSSKNSLCYVLLIWLLTLAAVLPNLRAGTLQYDPRIYSCTFAQSVSSAYTIAVVVFHFLVPMIIVIFCYLRIWILVLQVRQRVKPDRKPKLKPQDFRNFVTMFVVFVLFAICWAPLNFIGLAVASDPASMVPRIPEWLFVASYYMAYFNSCLNAIIYGLLNQNFRKEYRRIIVSLCTARVFFVDSSNDVADRVKWKPSPLMTNNNVVKVDSV
| 1
| 6.41005
|
[C][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C]
|
3.98
|
C1CCN(CC1)CC2=CC(=CC=C2)OCCCN3CCC(CC3)CC4=CN=CN4
|
MERAPPDGLMNASGALAGEAAAAAGGARTFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGVFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMVLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGAREAGPDPLPEAQSSPPQPPPGCWGCWPKGQGESMPLHRYGVGEAGPGAEAGEAALGGGSGAAASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSITQRFRLSRDKKVAKSLAIIVSIFGLCWAPYTLLMIIRAACHGHCVPDYWYETSFWLLWANSAVNPVLYPLCHYSFRRAFTKLLCPQKLKVQPHSSLEHCWK
| 1
| 5.400117
|
[C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][N][=C][N][Ring1][Branch1]
|
6,309.57
|
CN1C=C(C=N1)C2=CC(=C(C=C2)CN3C4=CC=CC=C4C5(C3=O)CCN(C5)C(=O)C6CCC6)F
|
MNTSAPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPETPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDPEAQAPTKQPPRSSPNTVKRPTKKGRDRAGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTINPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC
| 1
| 2.2
|
[C][N][C][=C][Branch1][Branch1][C][=N][Ring1][Branch1][C][=C][C][=Branch2][Ring2][O][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch1][C][Ring1][=Branch2][=O][C][C][N][Branch1][Ring2][C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][F]
|
74.1
|
CC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N5CCCC5C(=O)NCC(=O)N6CCCC6C(=O)NCC(=O)N7CCCC7C(=O)NCC(=O)N8CCCC8C(=O)NCC(=O)N9CCCC9C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)N
|
MNSTHHHGMYTSLHLWNRSSYGLHGNASESLGKGHPDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVRRVGIIISCIWAACTVSGVLFIIYSDSSAVIICLISMFFTMLVLMASLYVHMFLMARLHIKRIAVLPGTGTIRQGTNMKGAITLTILIGVFVVCWAPFFLHLLFYISCPQNPYCVCFMSHFNLYLILIMCNAVIDPLIYALRSQELRKTFKEIICFYPLGGICELSSRY
| 1
| 4.130182
|
[C][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][C][=C][C][=C][Ring1][=Branch1][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][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N]
|
22.2
|
CCCC1=CN=C(N=C1)NC2=CC=C(C=C2)C3CNCCO3
|
MATDDDRFPWDQDSILSRDLLSASSMQLCYEKLNRSCVRSPYSPGPRLILYAVFGFGAVLAVCGNLLVMTSILHFRQLHSPANFLVASLACADFLVGLTVMPFSMVRSVEGCWYFGDIYCKFHSSFDGSFCYSSIFHLCFISADRYIAVSDPLIYPTRFTASVSGKCITFSWLLSIIYSFSLFYTGVNEAGLEDLVSALTCVGGCQIAVNQSWVFINFLLFLVPALVMMTVYSKIFLIAKQQAQNIEKMGKQTARASESYKDRVAKRERKAAKTLGIAVAAFLLSWLPYFIDSIIDAFLGFVTPTYVYEILVWIGYYNSAMNPLIYAFFYPWFRKAIKLIVTGKILRENSSATNLFPE
| 1
| 4.653647
|
[C][C][C][C][=C][N][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][N][C][C][O][Ring1][=Branch1]
|
2,700
|
CC1=C(C(=NN1CC(=O)N2CCN(CC2)C3=CC(=CC=C3)OC)C(F)(F)F)Cl
|
METPNTTEDYDTTTEFDYGDATPCQKVNERAFGAQLLPPLYSLVFVIGLVGNILVVLVLVQYKRLKNMTSIYLLNLAISDLLFLFTLPFWIDYKLKDDWVFGDAMCKILSGFYYTGLYSEIFFIILLTIDRYLAIVHAVFALRARTVTFGVITSIIIWALAILASMPGLYFSKTQWEFTHHTCSLHFPHESLREWKLFQALKLNLFGLVLPLLVMIICYTGIIKILLRRPNEKKSKAVRLIFVIMIIFFLFWTPYNLTILISVFQDFLFTHECEQSRHLDLAVQVTEVIAYTHCCVNPVIYAFVGERFRKYLRQLFHRRVAVHLVKWLPFLSVDRLERVSSTSPSTGEHELSAGF
| 1
| 2.568636
|
[C][C][=C][Branch2][Ring2][N][C][=Branch2][Ring1][S][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][Cl]
|
2,310
|
CC(C1=CC=CC=C1)OC(=O)NC2=C(N=NN2C)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)NS(=O)(=O)C
|
MNECHYDKHMDFFYNRSNTDTVDDWTGTKLVIVLCVGTFFCLFIFFSNSLVIAAVIKNRKFHFPFYYLLANLAAADFFAGIAYVFLMFNTGPVSKTLTVNRWFLRQGLLDSSLTASLTNLLVIAVERHMSIMRMRVHSNLTKKRVTLLILLVWAIAIFMGAVPTLGWNCLCNISACSSLAPIYSRSYLVFWTVSNLMAFLIMVVVYLRIYVYVKRKTNVLSPHTSGSISRRRTPMKLMKTVMTVLGAFVVCWTPGLVVLLLDGLNCRQCGVQHVKRWFLLLALLNSVVNPIIYSYKDEDMYGTMKKMICCFSQENPERRPSRIPSTVLSRSDTGSQYIEDSISQGAVCNKSTS
| 1
| 2.636388
|
[C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][=C][Branch1][#Branch1][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C]
|
1.585
|
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCCC4)C(=O)N5CCN(CC5)C(=O)CC(CCC[N+](C)(C)C)N)Cl)C
|
MFSPWKISMFLSVREDSVPTTASFSADMLNVTLQGPTLNGTFAQSKCPQVEWLGWLNTIQPPFLWVLFVLATLENIFVLSVFCLHKSSCTVAEIYLGNLAAADLILACGLPFWAITISNNFDWLFGETLCRVVNAIISMNLYSSICFLMLVSIDRYLALVKTMSMGRMRGVRWAKLYSLVIWGCTLLLSSPMLVFRTMKEYSDEGHNVTACVISYPSLIWEVFTNMLLNVVGFLLPLSVITFCTMQIMQVLRNNEMQKFKEIQTERRATVLVLVVLLLFIICWLPFQISTFLDTLHRLGILSSCQDERIIDVITQIASFMAYSNSCLNPLVYVIVGKRFRKKSWEVYQGVCQKGGCRSEPIQMENSMGTLRTSISVERQIHKLQDWAGSRQ
| 1
| 5.799971
|
[C][C][=C][C][=Branch2][=Branch1][S][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Branch2][Branch1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][Cl][C]
|
1.8
|
C1CCN(CC1)CCCOC2=CC=C(C=C2)N3C4=C(C=C(C=C4)F)N=C3C5=CC=CC=N5
|
MERAPPDGLMNASGALAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCASSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMALVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGREAGPEPPPDAQPSPPPAPPSCWGCWPKGHGEAMPLHRYGVGEAGPGVETGEAGLGGGSGGGAAASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSITQRFRLSRDKKVAKSLAIIVSIFGLCWAPYTLLMIIRAACHGHCVPDYWYETSFWLLWANSAVNPVLYPLCHYSFRRAFTKLLCPQKLKVQPHGSLEQCWK
| 1
| 5.744727
|
[C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1]
|
0.7
|
CCCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)C(C2=CC(=C(C=C2)Cl)Cl)C3=CSC4=C3C=C(C=C4C#N)Cl
|
MPPCQPQRPLLLLLLLLACQPQVPSAQVMDFLFEKWKLYGDQCHHNLSLLPPPTELVCNRTFDKYSCWPDTPANTTANISCPWYLPWHHKVQHRFVFKRCGPDGQWVRGPRGQPWRDASQCQMDGEEIEVQKEVAKMYSSFQVMYTVGYSLSLGALLLALAILGGLSKLHCTRNAIHANLFASFVLKASSVLVIDGLLRTRYSQKIGDDLSVSTWLSDGAVAGCRVAAVFMQYGIVANYCWLLVEGLYLHNLLGLATLPERSFFSLYLGIGWGAPMLFVVPWAVVKCLFENVQCWTSNDNMGFWWILRFPVFLAILINFFIFVRIVQLLVAKLRARQMHHTDYKFRLAKSTLTLIPLLGVHEVVFAFVTDEHAQGTLRSAKLFFDLFLSSFQGLLVAVLYCFLNKEVQSELRRRWHRWRLGKVLWEERNTSNHRASSSPGHGPPSKELQFGRGGGSQDSSAETPLAGGLPRLAESPF
| 1
| 6.154902
|
[C][C][C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][C][=C][S][C][=C][Ring1][Branch1][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][#N][Cl]
|
87.3
|
C1CN(CCN1CC=CCNC(=O)C2=CC3=C(C=C2)C4=CC=CC=C4C3)C5=C(C(=CC=C5)Cl)Cl
|
MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPDSPAKPEKNGHAKIVNPRIAKFFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFMKILHC
| 1
| 4.058986
|
[C][C][N][Branch2][Ring2][Ring2][C][C][N][Ring1][=Branch1][C][C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][Cl]
|
1,391.1
|
CC1CCCN1C2=C(N=C(C=C2)C(=O)NC(CC(C)C)C(=O)N)OCC3CC3
|
MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL
| 1
| 2.856642
|
[C][C][C][C][C][N][Ring1][Branch1][C][=C][Branch2][Ring1][N][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][O][C][C][C][C][Ring1][Ring1]
|
1,993
|
CCCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)NC5=CC=C(C=C5)OC
|
MGSSVYITVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGVRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDGNSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCRHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFQAGGSSAWALAAHSTEGEQVSLRLNGHPLGVWANGSATHSGRRPNGYTLGLGGGGSAQGSPRDVELPTQERQEGQEHPGLRGHLVQARVGASSWSSEFAPS
| 1
| 2.700493
|
[C][C][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][N][=C][Branch2][Ring1][Ring1][N][C][Ring1][#Branch1][=N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C]
|
2.1
|
CC1=C(C2=C3N1C(COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65
|
MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC
| 1
| 5.677781
|
[C][C][=C][Branch2][Ring1][N][C][=C][N][Ring1][Branch1][C][Branch1][O][C][O][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
|
4.2
|
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC=C(C=C3)OCCOCCOCCF.C(=O)(C(=O)O)O
|
MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC
| 1
| 5.376751
|
[C][O][C][=C][C][=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][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][O][C][C][O][C][C][F].[C][=Branch1][C][=O][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
|
1,995
|
C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(O3)C(=O)NC(CCCN=C(N)N)C(=O)O
|
MASFSAETNSTDLLSQPWNEPPVILSMVILSLTFLLGLPGNGLVLWVAGLKMQRTVNTIWFLHLTLADLLCCLSLPFSLAHLALQGQWPYGRFLCKLIPSIIVLNMFASVFLLTAISLDRCLVVFKPIWCQNHRNVGMACSICGCIWVVAFVMCIPVFVYREIFTTDNHNRCGYKFGLSSSLDYPDFYGDPLENRSLENIVQPPGEMNDRLDPSSFQTNDHPWTVPTVFQPQTFQRPSADSLPRGSARLTSQNLYSNVFKPADVVSPKIPSGFPIEDHETSPLDNSDAFLSTHLKLFPSASSNSFYESELPQGFQDYYNLGQFTDDDQVPTPLVAITITRLVVGFLLPSVIMIACYSFIVFRMQRGRFAKSQSKTFRVAVVVVAVFLVCWTPYHIFGVLSLLTDPETPLGKTLMSWDHVCIALASANSCFNPFLYALLGKDFRKKARQSIQGILEAAFSEELTRSTHCPSNNVISERNSTTV
| 1
| 2.700057
|
[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][O]
|
22
|
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N3C4CCC3C(C4)COC5=NC(=CC(=N5)C)C
|
MSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPVSQPRGPGQPTKSRMSAVAAEIKQIRARRKTARMLMIVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCCLGVHHRQEDRLTRGRTSTESRKSLTTQISNFDNISKLSEQVVLTSISTLPAANGAGPLQNW
| 1
| 4.657577
|
[C][C][O][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][Ring2][C][Ring1][=Branch1][C][O][C][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C]
|
2
|
CC1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC=C5C=NN(C5=N4)C
|
MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP
| 1
| 5.69897
|
[C][C][C][C][N][Branch2][Ring1][=C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][N][=C][C][=N][Ring1][Branch1][C][=N][C][=C][C][=N][N][Branch1][#Branch1][C][Ring1][Branch1][=N][Ring1][=Branch2][C]
|
10,000
|
C1C2CC3CC1CC(C2)(N3CC4=CC(=CC=C4)F)O.Cl
|
MSLPNSSCLLEDKMCEGNKTTMASPQLMPLVVVLSTICLVTVGLNLLVLYAVRSERKLHTVGNLYIVSLSVADLIVGAVVMPMNILYLLMSKWSLGRPLCLFWLSMDYVASTASIFSVFILCIDRYRSVQQPLRYLKYRTKTRASATILGAWFLSFLWVIPILGWNHFMQQTSVRREDKCETDFYDVTWFKVMTAIINFYLPTLLMLWFYAKIYKAVRQHCQHRELINRSLPSFSEIKLRPENPKGDAKKPGKESPWEVLKRKPKDAGGGSVLKSPSQTPKEMKSPVVFSQEDDREVDKLYCFPLDIVHMQAAAEGSSRDYVAVNRSHGQLKTDEQGLNTHGASEISEDQMLGDSQSFSRTDSDTTTETAPGKGKLRSGSNTGLDYIKFTWKRLRSHSRQYVSGLHMNRERKAAKQLGFIMAAFILCWIPYFIFFMVIAFCKNCCNEHLHMFTIWLGYINSTLNPLIYPLCNENFKKTFKRILHIRS
| 1
| 2
|
[C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][Branch1][S][N][Ring1][#Branch1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][F][O].[Cl]
|
5,000
|
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)C1=CC=CO1
|
MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNSPLVPAGDTTNITEFYNKSLSSFKENEENIQCGENFMDMECFMILNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFVDFHVFHRKDSPNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCKKLQSVCSDIFPLIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNTASMHRAAESCIKSTVKIAKVTMSVSTDTSAEAL
| 0
| 2.30103
|
[C][C][C][C][C][C][=C][C][C][=C][C][C][=C][C][C][=C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1]
|
217
|
CN(C)CCCN1CCCC(C1)C2=CC=CC(=C2)C#N
|
MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPDSPAKPEKNGHAKIVNPRIAKFFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFMKILHC
| 0
| 3.66354
|
[C][N][Branch1][C][C][C][C][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N]
|
833
|
COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC
|
MNNSTNSSNNGLAITSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKEKKEPVANQDPVSPSLVQGRIVKPNNNNMPGGDGGLEHNKIQNGKAPRDGVTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSRDDNSKQTCIKIVTKAQKGDVCTPTSTTVELVGSSGQNGDEKQNIVARKIVKMTKQPAKKKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCHYKNIGATR
| 1
| 3.079355
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][C][C][N][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
|
74
|
COC1=CC=C(C=C1)C2=C(C(OC3=C2C=C(C=C3)OC)C4=CC5=C(C=C4)OCO5)C(=O)O
|
MGVLCFLASFWLALVGGAIADNAERYSANLSSHVEDFTPFPGTEFNFLGTTLQPPNLALPSNGSMHGYCPQQTKITTAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFDHNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLITAIEIVSIWILSFILAIPEAIGFVMVPFEYKGEQHRTCMLNATTKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYDEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCHQSKSLMTSVPMNGTSIQWKNQEQNHNTERSSHKDSMN
| 1
| 4.130768
|
[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][C][C][Branch1][S][O][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1][C][=Branch1][C][=O][O]
|
121
|
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CC4=CC=C(N4C)C(=O)C5=CN=C(C=C5)Cl)Cl)C=C1
|
MFSPWKISMFLSVREDSVPTTASFSADMLNVTLQGPTLNGTFAQSKCPQVEWLGWLNTIQPPFLWVLFVLATLENIFVLSVFCLHKSSCTVAEIYLGNLAAADLILACGLPFWAITISNNFDWLFGETLCRVVNAIISMNLYSSICFLMLVSIDRYLALVKTMSMGRMRGVRWAKLYSLVIWGCTLLLSSPMLVFRTMKEYSDEGHNVTACVISYPSLIWEVFTNMLLNVVGFLLPLSVITFCTMQIMQVLRNNEMQKFKEIQTERRATVLVLVVLLLFIICWLPFQISTFLDTLHRLGILSSCQDERIIDVITQIASFMAYSNSCLNPLVYVIVGKRFRKKSWEVYQGVCQKGGCRSEPIQMENSMGTLRTSISVERQIHKLQDWAGSRQ
| 1
| 3.917215
|
[C][C][=N][C][=C][Branch2][Branch1][#Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Branch2][Ring2][N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][C][=C][Ring2][Ring2][Branch2]
|
1,790
|
CCCCC(C(=O)NC1CC(=O)NCCCCC(N(C(=O)C(NC(=O)C(N(C(=O)C(N(C(=O)C(N(C1=O)C)CC2=CN=CN2)C)CC3=CC4=CC=CC=C4C=C3)C)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C)C(=O)N)NC(=O)C
|
MVNSTHRGMHTSLHLWNRSSYRLHSNASESLGKGYSDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAVIICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTGAIRQGANMKGAITLTILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSIIDPLIYALRSQELRKTFKEIICCYPLGGLCDLSSRY
| 1
| 2.747147
|
[C][C][C][C][C][Branch2][=Branch2][S][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Branch2][#Branch1][N][Branch2][Branch2][C][C][=Branch1][C][=O][C][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C][Branch2][Branch1][#Branch2][N][Branch2][Branch1][Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][#Branch2][N][Branch1][=Branch1][C][Ring2][Ring1][N][=O][C][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][C][C][N][=C][Branch1][C][N][N][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C]
|
2
|
C1COC(CN1)C2=CC(=C(C=C2)NC(=O)NC3=C(C=CC(=C3)C#N)F)F
|
MHLCHAITNISHRNSDWSREVQASLYSLMSLIILATLVGNLIVIISISHFKQLHTPTNWLLHSMAIVDFLLGCLIMPCSMVRTVERCWYFGEILCKVHTSTDIMLSSASIFHLAFISIDRYCAVCDPLRYKAKINISTILVMILVSWSLPAVYAFGMIFLELNLKGVEELYRSQVSDLGGCSPFFSKVSGVLAFMTSFYIPGSVMLFVYYRIYFIAKGQARSINRTNVQVGLEGKSQAPQSKETKAAKTLGIMVGVFLVCWCPFFLCTVLDPFLGYVIPPSLNDALYWFGYLNSALNPMVYAFFYPWFRRALKMVLLGKIFQKDSSRSKLFL
| 1
| 5.69897
|
[C][C][O][C][Branch1][Branch1][C][N][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][=N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][Branch1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][F][F]
|
2.4
|
CC1=C(N(N=C1C(=O)NC(C)C2CCCCC2)C3=CC(=C(C=C3)Cl)Cl)N4C=CC=C4
|
MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC
| 1
| 5.619789
|
[C][C][=C][Branch2][Ring2][Branch2][N][Branch2][Ring1][=Branch1][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][N][C][=C][C][=C][Ring1][Branch1]
|
1,300
|
C1OC2=C(O1)C=C(C=C2)C3=C(N(C4=C3C=C(C=C4)OCC5=CC=CC=C5)C6=CC7=C(C=C6)OCO7)C(=O)O
|
METLCLRASFWLALVGCVISDNPERYSTNLSNHVDDFTTFRGTELSFLVTTHQPTNLVLPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFDHNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYRGEQHKTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYNEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCYQSKSLMTSVPMNGTSIQWKNHDQNNHNTDRSSHKDSMN
| 1
| 2.886057
|
[C][O][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][=C][Branch2][Ring2][#Branch2][N][Branch2][Ring1][#Branch1][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1][C][=Branch1][C][=O][O]
|
10,000
|
C1C2CC3CC1CC(C2)(C3)C(=O)N4CC5=CC=CC=C5C4
|
MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNSPLVPAGDTTNITEFYNKSLSSFKENEDNIQCGENFMDMECFMILNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFVDFHVFHRKDSPNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCKKLQSVCSDIFPLIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNTASMHRAAESCIKSTVKIAKVTMSVSTDTSAEAL
| 0
| 2
|
[C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][Branch1][Ring2][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2]
|
10,000
|
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)O)O)O
|
MLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLAAADVAVGLFAIPFAITISLGFCTDFYGCLFLACFVLVLTQSSIFSLLAVAVDRYLAICVPLRYKSLVTGTRARGVIAVLWVLAFGIGLTPFLGWNSKDSATNNCTEPWDGTTNESCCLVKCLFENVVPMSYMVYFNFFGCVLPPLLIMLVIYIKIFLVACRQLQRTELMDHSRTTLQREIHAAKSLAMIVGIFALCWLPVHAVNCVTLFQPAQGKNKPKWAMNMAILLSHANSVVNPIVYAYRNRDFRYTFHKIISRYLLCQADVKSGNGQAGVQPALGVGL
| 0
| 2
|
[C][C][N][C][=Branch1][C][=O][C][C][Branch2][Ring2][S][C][Branch2][Ring2][O][C][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][O][O]
|
1,000
|
CC1(C2N3C(CO2)OC(C3O1)(C)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O
|
MELVPSARAELQSSPLVNLSDAFPSAFPSAGANASGSPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKLKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTQPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDINRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRTPCGRQEPGSLRRPRQATTRERVTACTPSDGPGGGAAA
| 0
| 3
|
[C][C][Branch2][Ring2][C][C][N][C][Branch1][Branch1][C][O][Ring1][Branch1][O][C][Branch1][#Branch1][C][Ring1][#Branch1][O][Ring1][#Branch2][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O]
|
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]
|
30,000
|
CC(C)(CN1CCN(CC1)C2=CC=CC=C2OC)NC3=NC(=NC4=CC=CC=C43)C(F)(F)F
|
MVIMGQCYYNETIGFFYNNSGKELSSHWRPKDVVVVALGLTVSVLVLLTNLLVIAAIASNRRFHQPIYYLLGNLAAADLFAGVAYLFLMFHTGPRTARLSLEGWFLRQGLLDTSLTASVATLLAIAVERHRSVMAVQLHSRLPRGRVVMLIVGVWVAALGLGLLPAHSWHCLCALDRCSRMAPLLSRSYLAVWALSSLLVFLLMVAVYTRIFFYVRRRVQRMAEHVSCHPRYRETTLSLVKTVVIILGAFVVCWTPGQVVLLLDGLGCESCNVLAVEKYFLLLAEANSLVNAAVYSCRDAEMRRTFRRLLCCACLRQSTRESVHYTSSAQGGASTRIMLPENGHPLMDSTL
| 0
| 1.522879
|
[C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][C][=N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]
|
0.81
|
C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6
|
MEPVPSARAELQFSLLANVSDTFPSAFPSASANASGSPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKLKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTQPRDGAVVCTLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDINRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRAPCGGQEPGSLRRPRQATARERVTACTPSDGPGGGAAA
| 1
| 6.091515
|
[C][C][C][Ring1][Ring1][C][N][C][C][C][C][C][=C][Branch2][Ring1][#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][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1]
|
1.9
|
C1CC1CN2CCC34C5C6C(=O)N(C57CCC3(C2CC8=C4C(=C(C=C8)O)OCO7)O6)CCC9=CC=CC=C9
|
MGRRRQGPAQPASELPARNACLLPNGSAWLPGWAEPDGNGSAGPQDEQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIILGGTKVREDVDIIECSLQFPDDDYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPIKMRMERQSTSRVRNTVQDPAYMRNVDGVNKPV
| 1
| 5.721246
|
[C][C][C][Ring1][Ring1][C][N][C][C][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring2][Branch2][C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][Branch2][Ring1][=Branch2][C][Ring1][=C][C][C][=C][Ring1][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O][Ring1][S][O][Ring2][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
1.7
|
CC(C)OC1=CC=CC=C1N2CCN(CC2)CC3=CC=CC(=C3)C(=O)N4CCCCC4
|
MDVFSFGQGNNTTASQEPFGTGGNVTSISDVTFSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVRKVEKKGAGTSLGTSSAPPPKKSLNGQPGSGDWRRCAENRAVGTPCTNGAVRQGDDEATLEVIEVHRVGNSKEHLPLPSESGSNSYAPACLERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPALLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRR
| 1
| 5.769551
|
[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][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1]
|
6
|
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N3CCC4CN(C4C3)C5=NC(=CC(=N5)C)C
|
MSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPVSQPRGPGQPTKSRMSAVAAEIKQIRARRKTARMLMIVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCCLGVHHRQEDRLTRGRTSTESRKSLTTQISNFDNISKLSEQVVLTSISTLPAANGAGPLQNW
| 1
| 5.221849
|
[C][C][O][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch1][C][Ring1][Ring2][C][Ring1][Branch2][C][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C]
|
6.9
|
CC1CCCN1CCCOC2=CC=C(C=C2)C3=NN(C(=O)C=C3)CC4=CC=CC=C4
|
MERAPPDGPLNASGALAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSAFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMLLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGAREAAGPEPPPEAQPSPPPPPGCWGCWQKGHGEAMPLHRYGVGEAAVGAEAGEATLGGGGGGGSVASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSFTQRFRLSRDRKVAKSLAVIVSIFGLCWAPYTLLMIIRAACHGHCVPDYWYETSFWLLWANSAVNPVLYPLCHHSFRRAFTKLLCPQKLKIQPHSSLEHCWK
| 1
| 5.161151
|
[C][C][C][C][C][N][Ring1][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][Branch1][=Branch2][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
5,300
|
C1CC(=C(CC1C#N)C(=O)O)NC(=O)CCC2=CC3=C(C=C2)C=C(C=C3)O
|
MNRHHLQDHFLEIDKKNCCVFRDDFIVKVLPPVLGLEFIFGLLGNGLALWIFCFHLKSWKSSRIFLFNLAVADFLLIICLPFLMDNYVRRWDWKFGDIPCRLMLFMLAMNRQGSIIFLTVVAVDRYFRVVHPHHALNKISNRTAAIISCLLWGITIGLTVHLLKKKMPIQNGGANLCSSFSICHTFQWHEAMFLLEFFLPLGIILFCSARIIWSLRQRQMDRHAKIKRAITFIMVVAIVFVICFLPSVVVRIRIFWLLHTSGTQNCEVYRSVDLAFFITLSFTYMNSMLDPVVYYFSSPSFPNFFSTLINRCLQRKMTGEPDNNRSTSVELTGDPNKTRGAPEALMANSGEPWSPSYLGPTSP
| 1
| 2.275724
|
[C][C][C][=Branch1][#C][=C][Branch1][#Branch1][C][C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][O]
|
2,590
|
C1CN(CCC1N2C3=CC=CC=C3NC(=O)C2=O)C(=O)OCC4=CC5=C(C=C4Cl)OCO5
|
MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP
| 1
| 2.5867
|
[C][C][N][Branch2][Ring1][Branch2][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][O][=O][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][O][Ring1][Branch2]
|
38
|
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(SC(=N3)C4=CC=CC=C4)CC(=O)O
|
MSANATLKPLCPILEQMSRLQSHSNTSIRYIDHAAVLLHGLASLLGLVENGVILFVVGCRMRQTVVTTWVLHLALSDLLASASLPFFTYFLAVGHSWELGTTFCKLHSSIFFLNMFASGFLLSAISLDRCLQVVRPVWAQNHRTVAAAHKVCLVLWALAVLNTVPYFVFRDTISRLDGRIMCYYNVLLLNPGPDRDATCNSRQVALAVSKFLLAFLVPLAIIASSHAAVSLRLQHRGRRRPGRFVRLVAAVVAAFALCWGPYHVFSLLEARAHANPGLRPLVWRGLPFVTSLAFFNSVANPVLYVLTCPDMLRKLRRSLRTVLESVLVDDSELGGAGSSRRRRTSSTARSASPLALCSRPEEPRGPARLLGWLLGSCAASPQTGPLNRALSSTSS
| 1
| 4.420216
|
[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][S][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O]
|
5
|
CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)F)CC3=NN(C(=O)C=C3)CC4=C(C=CC=C4F)F
|
MSANATLKPLCPILEQMSRLQSHSNTSIRYIDHAAVLLHGLASLLGLVENGVILFVVGCRMRQTVVTTWVLHLALSDLLASASLPFFTYFLAVGHSWELGTTFCKLHSSIFFLNMFASGFLLSAISLDRCLQVVRPVWAQNHRTVAAAHKVCLVLWALAVLNTVPYFVFRDTISRLDGRIMCYYNVLLLNPGPDRDATCNSRQVALAVSKFLLAFLVPLAIIASSHAAVSLRLQHRGRRRPGRFVRLVAAVVAAFALCWGPYHVFSLLEARAHANPGLRPLVWRGLPFVTSLAFFNSVANPVLYVLTCPDMLRKLRRSLRTVLESVLVDDSELGGAGSSRRRRTSSTARSASPLALCSRPEEPRGPARLLGWLLGSCAASPQTGPLNRALSSTSS
| 1
| 5.30103
|
[C][C][=C][Branch2][Ring1][#Branch1][C][=C][Branch1][#Branch2][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][Ring2][=C][Ring1][O][F][C][C][=N][N][Branch1][=Branch2][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][F][F]
|
2,511.89
|
C1CN(CCN1CC2=CC=C(C=C2)Cl)CC3=CC4=C(C=C3)C(=C(C(=O)O4)[N+](=O)[O-])O
|
MSFLPGMTPVTLSNFSWALEDRMLEGNSTTTPTRQLMPLVVVLSSVSLVTVALNLLVLYAVRSERKLHTVGNLYIVSLSVADLIVGAVVMPMSILYLHRSAWILGRPLCLFWLSMDYVASTASIFSVFILCIDRYRSVQQPLRYLRYRTKTRASATILGAWLLSFLWVIPILGWHHFMAPTSEPREKKCETDFYDVTWFKVMTAIINFYLPTLLMLWFYIRIYKAVRRHCQHRQLINSSLPSFSEMKLKLENAKVDTRRMGKESPWEDPKRCSKDASGVHTPMPSSQHLVDMPCAAVLSEDEGGEVGTRQMPMLAVGDGRCCEALNHMHSQLELSGQSRATHSISARPEEWTVVDGQSFPITDSDTSTEAAPMGGQPRSGSNSGLDYIKFTWRRLRSHSRQYTSGLHLNRERKAAKQLGCIMAAFILCWIPYFVFFMVIAFCKSCSNEPVHMFTIWLGYLNSTLNPLIYPLCNENFRKTFKRILRIPP
| 1
| 2.599999
|
[C][C][N][Branch2][Ring1][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][O]
|
4,600
|
C1CN(CCC1N(C2=CC=CC=C2)C(=O)CCNC(=O)C3=CC=CC=C3)CCC4=CC=CC=C4
|
MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRKPCGRPDPSSFSRAREATARERVTACTPSDGPGGGAAA
| 1
| 2.337242
|
[C][C][N][Branch2][Ring2][Ring2][C][C][C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
331
|
CCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)N
|
MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE
| 1
| 3.480172
|
[C][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][N][=C][Branch2][Ring1][Ring1][N][C][Ring1][#Branch1][=N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][N]
|
10,000
|
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
|
MAPNTSTMDEAGLPAERDFSFRILTACFLSLLILSTLLGNTLVCAAVIRFRHLRSKVTNFFVISLAVSDLLVAVLVMPWKAVAEIAGFWPLGPFCNIWVAFDIMCSTASILNLCVISVDRYWAISSPFQYERKMTPKAAFILISVAWTLSVLISFIPVQLSWHKAKPTWPLDGNFTSLEDTEDDNCDTRLSRTYAISSSLISFYIPVAIMIVTYTSIYRIAQKQIRRISALERAAVHAKNCQTTAGNGNPVECAQSESSFKMSFKRETKVLKTLSVIMGVFVCCWLPFFISNCMVPFCGSEETQPFCIDSITFDVFVWFGWANSSLNPIIYAFNADFQKAFSTLLGCYRLCPTTNNAIETVSINNNGAVVFSSHHEPRGSISKDCNLVYLIPHAVGSSEDLKKEEAGGIAKPLEKLSPALSVILDYDTDVSLEKIQPVTHSGQHST
| 0
| 2
|
[C][N][Branch1][C][C][C][C][C][C][Branch2][Ring1][Ring1][C][=C][Branch1][Branch1][C][O][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][C][#N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F]
|
1
|
CC(CC1=CC(=CC=C1)NC(=O)C2=CC(=CC=C2)N(C)C(=O)CCN3CCC(CC3)OC(=O)NC4=CC=CC=C4C5=CC=CC=C5)NCC(C6=C7C=CC(=O)NC7=C(C=C6)O)O
|
MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRFHVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSSNGNTGEQSGYHVEQEKENKLLCEDLPGTEDFVGHQGTVPSDNIDSQGRNCSTNDSLL
| 1
| 6
|
[C][C][Branch2][=Branch1][Branch1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=C][Branch1][Branch1][C][=C][Ring1][O][O][O]
|
6,438
|
CN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=C(C=C3)S(=O)(=O)NCCOC4=CC=CC=N4
|
MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE
| 1
| 2.191249
|
[C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][N][C][=Branch1][Ring2][=C][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1]
|
1,000
|
C1CNCCC1C(C2=CC=CC=C2)OC3=CC(=CC=C3)Cl
|
MDVFSFGQGNNTTASQEPFGTGGNVTSISDVTFSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVRKVEKKGAGTSLGTSSAPPPKKSLNGQPGSGDWRRCAENRAVGTPCTNGAVRQGDDEATLEVIEVHRVGNSKEHLPLPSESGSNSYAPACLERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPALLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRR
| 0
| 3
|
[C][C][N][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl]
|
770
|
CCOC(=O)C1(CCCN(C1C)CC=C)C2=CC(=CC=C2)O
|
MEPVPSARAELQFSLLANVSDTFPSAFPSASANASGSPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKLKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTQPRDGAVVCTLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDINRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRAPCGGQEPGSLRRPRQATARERVTACTPSDGPGGGAAA
| 1
| 3.113509
|
[C][C][O][C][=Branch1][C][=O][C][Branch1][=C][C][C][C][N][Branch1][Branch1][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O]
|
3,162.28
|
CC1=C(C(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)OC3=CC=CC=C3C(=O)O
|
MEDNNMLPQFIHGILSTSHSLFTRSIQELDEGATTPYDYDDGEPCHKTSVKQIGAWILPPLYSLVFIFGFVGNMLVIIILIGCKKLKSMTDIYLLNLAISDLLFLLTLPFWAHYAANEWVFGNIMCKVFTGLYHIGYFGGIFFIILLTIDRYLAIVHAVFALKARTVTFGVITSVVTWVVAVFASLPGIIFTKSKQDDHHYTCGPYFTQLWKNFQTIMRNILSLILPLLVMVICYSGILHTLFRCRNEKKRHRAVRLIFAIMIVYFLFWTPYNIVLFLTTFQESLGMSNCVIDKHLDQAMQVTETLGMTHCCINPVIYAFVGEKFRRYLSIFFRKHIAKRLCKQCPVFYRETADRVSSTFTPSTGEQEVSVGL
| 0
| 2.5
|
[C][C][=C][Branch2][Ring1][N][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
|
50,000
|
C1CCC(CC1)(C(=O)N2CCCC2)NC(=O)NCC3=CC=CC=C3
|
MNITNCTTEASMAIRPKTITEKMLICMTLVVITTLTTLLNLAVIMAIGTTKKLHQPANYLICSLAVTDLLVAVLVMPLSIIYIVMDRWKLGYFLCEVWLSVDMTCCTCSILHLCVIALDRYWAITNAIEYARKRTAKRAALMILTVWTISIFISMPPLFWRSHRRLSPPPSQCTIQHDHVIYTIYSTLGAFYIPLTLILILYYRIYHAAKSLYQKRGSSRHLSNRSTDSQNSFASCKLTQTFCVSDFSTSDPTTEFEKFHASIRIPPFDNDLDHPGERQQISSTRERKAARILGLILGAFILSWLPFFIKELIVGLSIYTVSSEVADFLTWLGYVNSLINPLLYTSFNEDFKLAFKKLIRCREHT
| 0
| 1.30103
|
[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
1
|
CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)CC(C)NCC(C)C3=C4C=CC(=O)NC4=C(C=C3)O)N(C)C(=O)CCN5CCC(CC5)OC(=O)NC6=CC=CC=C6C7=CC=CC=C7
|
MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRFHVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSSNGNTGEQSGYHVEQEKENKLLCEDLPGTEDFVGHQGTVPSDNIDSQGRNCSTNDSLL
| 1
| 6
|
[C][C][=C][Branch2][Branch1][#Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=C][Branch1][Branch1][C][=C][Ring1][O][O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
1,000
|
CC(C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)O
|
MFPNGTASSPSSSPSPSPGSCGEGGGSRGPGAGAADGMEEPGRNASQNGTLSEGQGSAILISFIYSVVCLVGLCGNSMVIYVILRYAKMKTATNIYILNLAIADELLMLSVPFLVTSTLLRHWPFGALLCRLVLSVDAVNMFTSIYCLTVLSVDRYVAVVHPIKAARYRRPTVAKVVNLGVWVLSLLVILPIVVFSRTAANSDGTVACNMLMPEPAQRWLVGFVLYTFLMGFLLPVGAICLCYVLIIAKMRMVALKAGWQQRKRSERKITLMVMMVVMVFVICWMPFYVVQLVNVFAEQDDATVSQLSVILGYANSCANPILYGFLSDNFKRSFQRILCLSWMDNAAEEPVDYYATALKSRAYSVEDFQPENLESGGVFRNGTCTSRITTL
| 0
| 3
|
[C][C][Branch2][#Branch1][=N][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][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][O][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][O]
|
4.78
|
CCCN(CCN1CCN(CC1)C2=CC=C(C=C2)C3=CC=NC=C3)C4CCC5=C(C4)SC(=N5)N
|
MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC
| 1
| 5.320572
|
[C][C][C][N][Branch2][Ring1][#C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][S][C][=Branch1][Ring2][=N][Ring1][=Branch1][N]
|
49
|
CN1CCN(C2C1CCCC2N3CCC(C3)O)C(=O)CC4=CC(=C(C=C4)Cl)Cl
|
MGRRRQGPAQPASELPARNACLLPNGSAWLPGWAEPDGNGSAGPQDEQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIILGGTKVREDVDIIECSLQFPDDDYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPIKMRMERQSTSRVRNTVQDPAYMRNVDGVNKPV
| 1
| 4.309804
|
[C][N][C][C][N][Branch2][Ring1][Branch1][C][C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl]
|
3,600
|
CC1=NC2=C(C=NN2C3=CC=CC=C3)C(=O)N1N4CCCCCC4
|
MVLLLILSVLLLKEDVRGSAQSSERRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEEEEGLVRCVDGSSSSFRSKKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYKIYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPETNHRNPWFQEFWQHRFQCRLEGFPQENSKYNKTCNSSLTLKTHHVQDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLMKTNFTGVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMDDDEVWSKKSNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYVFDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTNRIARILAGSKKKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVTPLGYNGLLILSCTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNVRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSSRGQHLWQRLSIHINKKENPNQTAVIKPFPKSTESRGLGAGAGAGGSAGGVGATGGAGCAGAGPGGPESPDAGPKALYDVAEAEEHFPAPARPRSPSPISTLSHRAGSASRTDDDVPSLHSEPVARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAAPSPGVGAPLCSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQPAAGAQAAGDAARESPAAGPEAAAAKPDLEELVALTPPSPFRDSVDSGSTTPNSPVSESALCIPSSPKYDTLIIRDYTQSSSSL
| 1
| 2.443697
|
[C][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][N][C][C][C][C][C][C][Ring1][#Branch1]
|
11
|
C1=CC=C2C(=C1)C(=CN=C2C(=O)C3=CC=C(C=C3)OCCCC4=CC=C(C=C4)Cl)CC(=O)O
|
MSANATLKPLCPILEQMSRLQSHSNTSIRYIDHAAVLLHGLASLLGLVENGVILFVVGCRMRQTVVTTWVLHLALSDLLASASLPFFTYFLAVGHSWELGTTFCKLHSSIFFLNMFASGFLLSAISLDRCLQVVRPVWAQNHRTVAAAHKVCLVLWALAVLNTVPYFVFRDTISRLDGRIMCYYNVLLLNPGPDRDATCNSRQVALAVSKFLLAFLVPLAIIASSHAAVSLRLQHRGRRRPGRFVRLVAAVVAAFALCWGPYHVFSLLEARAHANPGLRPLVWRGLPFVTSLAFFNSVANPVLYVLTCPDMLRKLRRSLRTVLESVLVDDSELGGAGSSRRRRTSSTARSASPLALCSRPEEPRGPARLLGWLLGSCAASPQTGPLNRALSSTSS
| 1
| 4.958607
|
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch2][Ring2][Ring1][=C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][C][=Branch1][C][=O][O]
|
3,700
|
CCOC(=O)C1=NC(=NC2=NN(C=C12)CCC3=CC=CC=C3)NC(=O)C4=CC=CC=C4
|
MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
| 1
| 2.431798
|
[C][C][O][C][=Branch1][C][=O][C][=N][C][=Branch2][Ring1][#Branch1][=N][C][=N][N][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
10,000
|
CC1=NC(=NO1)C(C)(CS(=O)(=O)C)NC(=O)C2=NC=C(C(=C2)OCC(F)(F)F)C3(CCC3)O
|
MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL
| 0
| 2
|
[C][C][=N][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][Branch1][C][C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][P][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O]
|
1,954
|
C1CN(CC1C2=CC=CC=C2)CCCCN3CC4=CC=CC=C4C3=O
|
MAPNTSTMDEAGLPAERDFSFRILTACFLSLLILSTLLGNTLVCAAVIRFRHLRSKVTNFFVISLAVSDLLVAVLVMPWKAVAEIAGFWPLGPFCNIWVAFDIMCSTASILNLCVISVDRYWAISSPFQYERKMTPKAAFILISVAWTLSVLISFIPVQLSWHKAKPTWPLDGNFTSLEDTEDDNCDTRLSRTYAISSSLISFYIPVAIMIVTYTSIYRIAQKQIRRISALERAAVHAKNCQTTAGNGNPVECAQSESSFKMSFKRETKVLKTLSVIMGVFVCCWLPFFISNCMVPFCGSEETQPFCIDSITFDVFVWFGWANSSLNPIIYAFNADFQKAFSTLLGCYRLCPTTNNAIETVSINNNGAVVFSSHHEPRGSISKDCNLVYLIPHAVGSSEDLKKEEAGGIAKPLEKLSPALSVILDYDTDVSLEKIQPVTHSGQHST
| 1
| 2.709075
|
[C][C][N][Branch1][=N][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O]
|
3,600
|
CC1=C(N=C(C=C1)N2CCC(CC2)(C)O)C(=O)NC3=C(C=C(C=C3C)C(=O)O)C
|
MSTPGVNSSASLSPDRLNSPVTIPAVMFIFGVVGNLVAIVVLCKSRKEQKETTFYTLVCGLAVTDLLGTLLVSPVTIATYMKGQWPGGQPLCEYSTFILLFFSLSGLSIICAMSVERYLAINHAYFYSHYVDKRLAGLTLFAVYASNVLFCALPNMGLGSSRLQYPDTWCFIDWTTNVTAHAAYSYMYAGFSSFLILATVLCNVLVCGALLRMHRQFMRRTSLGTEQHHAAAAASVASRGHPAASPALPRLSDFRRRRSFRRIAGAEIQMVILLIATSLVVLICSIPLVVRVFVNQLYQPSLEREVSKNPDLQAIRIASVNPILDPWIYILLRKTVLSKAIEKIKCLFCRIGGSRRERSGQHCSDSQRTSSAMSGHSRSFISRELKEISSTSQTLLPDLSLPDLSENGLGGRNLLPGVPGMGLAQEDTTSLRTLRISETSDSSQGQDSESVLLVDEAGGSGRAGPAPKGSSLQVTFPSETLNLSEKCI
| 1
| 2.443697
|
[C][C][=C][Branch2][Ring1][#Branch1][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][Branch1][#C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C]
|
83
|
CCNC(=O)C1=CC=C(C=C1)C(=C2CC3CCC(C2)N3CC4=COC=C4)C5=NNN=N5
|
MDSSAGPGNISDCSDPLAPASCSPAPGSWLNLSHVDGNQSDPCGPNRTGLGGSHSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGNILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSTIEQQNSARIRQNTREHPSTANTVDRTNHQLENLEAETAPLP
| 1
| 4.080922
|
[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][#Branch1][=C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][O][C][=C][Ring1][Branch1][C][=N][N][N][=N][Ring1][Branch1]
|
0.07943
|
C1CN(CCC1CC2=CN=CN2)CCC(=O)NC3=CC=C(C=C3)Cl
|
MERAPPDGLMNASGALAGEAAAAAGGARTFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGVFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMVLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGAREAGPDPLPEAQSSPPQPPPGCWGCWPKGQGESMPLHRYGVGEAGPGAEAGEAALGGGSGAAASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSITQRFRLSRDKKVAKSLAIIVSIFGLCWAPYTLLMIIRAACHGHCVPDYWYETSFWLLWANSAVNPVLYPLCHYSFRRAFTKLLCPQKLKVQPHSSLEHCWK
| 1
| 7.100015
|
[C][C][N][Branch1][=C][C][C][C][Ring1][=Branch1][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl]
|
545
|
C1=CC(=CC=C1CCS(=O)(=O)C2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O)S(=O)(=O)O
|
MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD
| 1
| 3.263603
|
[C][=C][C][=Branch2][Branch1][C][=C][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][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][S][=Branch1][C][=O][=Branch1][C][=O][O]
|
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