Add files using upload-large-folder tool

.gitattributes

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preprocessed/compounds.csv

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raw/macrocycle-db/Epigenetic.csv

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+Uniprot_ID,Target,Target_Name,Full_Name,Gene_Name,Alias,Species,Sequence,Target_type,Number_of_macrocycles,Function
+P29375,KDM5A,KDM5A_HUMAN,Lysine-specific demethylase 5A,KDM5A,Histone demethylase JARID1A; Jumonji/ARID domain-containing protein 1A; Retinoblastoma-binding protein 2; [histone H3]-trimethyl-L-lysine(4) demethylase 5A,Homo sapiens,MAGVGPGGYAAEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMTRVRLDFLDQLAKFWELQGSTLKIPVVERKILDLYALSKIVASKGGFEMVTKEKKWSKVGSRLGYLPGKGTGSLLKSHYERILYPYELFQSGVSLMGVQMPNLDLKEKVEPEVLSTDTQTSPEPGTRMNILPKRTRRVKTQSESGDVSRNTELKKLQIFGAGPKVVGLAMGTKDKEDEVTRRRKVTNRSDAFNMQMRQRKGTLSVNFVDLYVCMFCGRGNNEDKLLLCDGCDDSYHTFCLIPPLPDVPKGDWRCPKCVAEECSKPREAFGFEQAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINVDISGMKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCTADWLPIGRQCVNHYRRLRRHCVFSHEELIFKMAADPECLDVGLAAMVCKELTLMTEEETRLRESVVQMGVLMSEEEVFELVPDDERQCSACRTTCFLSALTCSCNPERLVCLYHPTDLCPCPMQKKCLRYRYPLEDLPSLLYGVKVRAQSYDTWVSRVTEALSANFNHKKDLIELRVMLEDAEDRKYPENDLFRKLRDAVKEAETCASVAQLLLSKKQKHRQSPDSGRTRTKLTVEELKAFVQQLFSLPCVISQARQVKNLLDDVEEFHERAQEAMMDETPDSSKLQMLIDMGSSLYVELPELPRLKQELQQARWLDEVRLTLSDPQQVTLDVMKKLIDSGVGLAPHHAVEKAMAELQELLTVSERWEEKAKVCLQARPRHSVASLESIVNEAKNIPAFLPNVLSLKEALQKAREWTAKVEAIQSGSNYAYLEQLESLSAKGRPIPVRLEALPQVESQVAAARAWRERTGRTFLKKNSSHTLLQVLSPRTDIGVYGSGKNRRKKVKELIEKEKEKDLDLEPLSDLEEGLEETRDTAMVVAVFKEREQKEIEAMHSLRAANLAKMTMVDRIEEVKFCICRKTASGFMLQCELCKDWFHNSCVPLPKSSSQKKGSSWQAKEVKFLCPLCMRSRRPRLETILSLLVSLQKLPVRLPEGEALQCLTERAMSWQDRARQALATDELSSALAKLSVLSQRMVEQAAREKTEKIISAELQKAAANPDLQGHLPSFQQSAFNRVVSSVSSSPRQTMDYDDEETDSDEDIRETYGYDMKDTASVKSSSSLEPNLFCDEEIPIKSEEVVTHMWTAPSFCAEHAYSSASKSCSQGSSTPRKQPRKSPLVPRSLEPPVLELSPGAKAQLEELMMVGDLLEVSLDETQHIWRILQATHPPSEDRFLHIMEDDSMEEKPLKVKGKDSSEKKRKRKLEKVEQLFGEGKQKSKELKKMDKPRKKKLKLGADKSKELNKLAKKLAKEEERKKKKEKAAAAKVELVKESTEKKREKKVLDIPSKYDWSGAEESDDENAVCAAQNCQRPCKDKVDWVQCDGGCDEWFHQVCVGVSPEMAENEDYICINCAKKQGPVSPGPAPPPSFIMSYKLPMEDLKETS,TF-Epigenetic,3,"Histone demethylase that specifically demethylates 'Lys-4' of histone H3, thereby playing a central role in histone code. Does not demethylate histone H3 'Lys-9', H3 'Lys-27', H3 'Lys-36', H3 'Lys-79' or H4 'Lys-20'. Demethylates trimethylated and dimethylated but not monomethylated H3 'Lys-4'. Regulates specific gene transcription through DNA-binding on 5'-CCGCCC-3' motif. May stimulate transcription mediated by nuclear receptors. Involved in transcriptional regulation of Hox proteins during cell differentiation. May participate in transcriptional repression of cytokines such as CXCL12. Plays a role in the regulation of the circadian rhythm and in maintaining the normal periodicity of the circadian clock. In a histone demethylase-independent manner, acts as a coactivator of the CLOCK-BMAL1-mediated transcriptional activation of PER1/2 and other clock-controlled genes and increases histone acetylation at PER1/2 promoters by inhibiting the activity of HDAC1 (By similarity). Seems to act as a transcriptional corepressor for some genes such as MT1F and to favor the proliferation of cancer cells. "
+Q9UIF8,BAZ2B,BAZ2B_HUMAN,Bromodomain adjacent to zinc finger domain protein 2B,BAZ2B,hWALp4,Homo sapiens,MESGERLPSSAASSTTPTSSSTPSVASVVSKGGLSTGVASLSSTINPCGHLFRTAGDQPFNLSTVSSAFPMVSHPVFGLHSASSGHSEFGGLGTLGTPTALAAHPQLASFPGAEWWRTTDAHTRTGATFFPPLLGIPPLFAPPAQNHDSSSFHSRTSGKSNRNGPEKGVNGSINGSNTSSVIGINTSVLSTTASSSMGQTKSTSSGGGNRKCNQEQSKNQPLDARVDKIKDKKPRKKAMESSSNSDSDSGTSSDTSSEGISSSDSDDLEEDEEEEDQSIEESEDDDSDSESEAQHKSNNQVLLHGISDPKADGQKATEKAQEKRIHQPLPLASESQTHSFQSQQKQPQVLSQQLPFIFQSSQAKEESVNKHTSVIQSTGLVSNVKPLSLVNQAKKETYMKLIVPSPDVLKAGNKNTSEESSLLTSELRSKREQYKQAFPSQLKKQESSKSLKKVIAALSNPKATSSSPAHPKQTLENNHPNPFLTNALLGNHQPNGVIQSVIQEAPLALTTKTKMQSKINENIAAASSTPFSSPVNLSTSGRRTPGNQTPVMPSASPILHSQGKEKAVSNNVNPVKTQHHSHPAKSLVEQFRGTDSDIPSSKDSEDSNEDEEEDDEEEDEEDDEDDESDDSQSESDSNSESDTEGSEEEDDDDKDQDESDSDTEGEKTSMKLNKTTSSVKSPSMSLTGHSTPRNLHIAKAPGSAPAALCSESQSPAFLGTSSSTLTSSPHSGTSKRRRVTDERELRIPLEYGWQRETRIRNFGGRLQGEVAYYAPCGKKLRQYPEVIKYLSRNGIMDISRDNFSFSAKIRVGDFYEARDGPQGMQWCLLKEEDVIPRIRAMEGRRGRPPNPDRQRAREESRMRRRKGRPPNVGNAEFLDNADAKLLRKLQAQEIARQAAQIKLLRKLQKQEQARVAKEAKKQQAIMAAEEKRKQKEQIKIMKQQEKIKRIQQIRMEKELRAQQILEAKKKKKEEAANAKLLEAEKRIKEKEMRRQQAVLLKHQERERRRQHMMLMKAMEARKKAEEKERLKQEKRDEKRLNKERKLEQRRLELEMAKELKKPNEDMCLADQKPLPELPRIPGLVLSGSTFSDCLMVVQFLRNFGKVLGFDVNIDVPNLSVLQEGLLNIGDSMGEVQDLLVRLLSAAVCDPGLITGYKAKTALGEHLLNVGVNRDNVSEILQIFMEAHCGQTELTESLKTKAFQAHTPAQKASVLAFLINELACSKSVVSEIDKNIDYMSNLRRDKWVVEGKLRKLRIIHAKKTGKRDTSGGIDLGEEQHPLGTPTPGRKRRRKGGDSDYDDDDDDDSDDQGDEDDEDEEDKEDKKGKKTDICEDEDEGDQAASVEELEKQIEKLSKQQSQYRRKLFDASHSLRSVMFGQDRYRRRYWILPQCGGIFVEGMESGEGLEEIAKEREKLKKAESVQIKEEMFETSGDSLNCSNTDHCEQKEDLKEKDNTNLFLQKPGSFSKLSKLLEVAKMPPESEVMTPKPNAGANGCTLSYQNSGKHSLGSVQSTATQSNVEKADSNNLFNTGSSGPGKFYSPLPNDQLLKTLTEKNRQWFSLLPRTPCDDTSLTHADMSTASLVTPQSQPPSKSPSPTPAPLGSSAQNPVGLNPFALSPLQVKGGVSMMGLQFCGWPTGVVTSNIPFTSSVPSLGSGLGLSEGNGNSFLTSNVASSKSESPVPQNEKATSAQPAAVEVAKPVDFPSPKPIPEEMQFGWWRIIDPEDLKALLKVLHLRGIREKALQKQIQKHLDYITQACLKNKDVAIIELNENEENQVTRDIVENWSVEEQAMEMDLSVLQQVEDLERRVASASLQVKGWMCPEPASEREDLVYFEHKSFTKLCKEHDGEFTGEDESSAHALERKSDNPLDIAVTRLADLERNIERRIEEDIAPGLRVWRRALSEARSAAQVALCIQQLQKSIAWEKSIMKVYCQICRKGDNEELLLLCDGCDKGCHTYCHRPKITTIPDGDWFCPACIAKASGQTLKIKKLHVKGKKTNESKKGKKVTLTGDTEDEDSASTSSSLKRGNKDLKKRKMEENTSINLSKQESFTSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKVS,TF-Epigenetic,66,"Regulatory subunit of the ATP-dependent BRF-1 and BRF-5 ISWI chromatin remodeling complexes, which form ordered nucleosome arrays on chromatin and facilitate access to DNA during DNA-templated processes such as DNA replication, transcription, and repair. Both complexes regulate the spacing of nucleosomes along the chromatin and have the ability to slide mononucleosomes to the center of a DNA template. The BRF-1 ISWI chromatin remodeling complex has a lower ATP hydrolysis rate than the BRF-5 ISWI chromatin remodeling complex. Chromatin reader protein, which may play a role in transcriptional regulation via interaction with ISWI (By similarity). Involved in positively modulating the rate of age-related behavioral deterioration (By similarity). Represses the expression of mitochondrial function-related genes, perhaps by occupying their promoter regions, working in concert with histone methyltransferase EHMT1 (By similarity). "
+Q9Y468,L3MBTL1,LMBL1_HUMAN,Lethal(3)malignant brain tumor-like protein 1,L3MBTL1,L(3)mbt protein homolog; L3MBTL1,Homo sapiens,MHLVAGDSPGSGPHLPATAFIIPASSATLGLPSSALDVSCFPREPIHVGAPEQVAGCEPVSATVLPQLSAGPASSSTSTVRLLEWTEAAAPPPGGGLRFRISEYKPLNMAGVEQPPSPELRQEGVTEYEDGGAPAGDGEAGPQQAEDHPQNPPEDPNQDPPEDDSTCQCQACGPHQAAGPDLGSSNDGCPQLFQERSVIVENSSGSTSASELLKPMKKRKRREYQSPSEEESEPEAMEKQEEGKDPEGQPTASTPESEEWSSSQPATGEKKECWSWESYLEEQKAITAPVSLFQDSQAVTHNKNGFKLGMKLEGIDPQHPSMYFILTVAEVCGYRLRLHFDGYSECHDFWVNANSPDIHPAGWFEKTGHKLQPPKGYKEEEFSWSQYLRSTRAQAAPKHLFVSQSHSPPPLGFQVGMKLEAVDRMNPSLVCVASVTDVVDSRFLVHFDNWDDTYDYWCDPSSPYIHPVGWCQKQGKPLTPPQDYPDPDNFCWEKYLEETGASAVPTWAFKVRPPHSFLVNMKLEAVDRRNPALIRVASVEDVEDHRIKIHFDGWSHGYDFWIDADHPDIHPAGWCSKTGHPLQPPLGPREPSSASPGGCPPLSYRSLPHTRTSKYSFHHRKCPTPGCDGSGHVTGKFTAHHCLSGCPLAERNQSRLKAELSDSEASARKKNLSGFSPRKKPRHHGRIGRPPKYRKIPQEDFQTLTPDVVHQSLFMSALSAHPDRSLSVCWEQHCKLLPGVAGISASTVAKWTIDEVFGFVQTLTGCEDQARLFKDEARIVRVTHVSGKTLVWTVAQLGDLVCSDHLQEGKGILETGVHSLLCSLPTHLLAKLSFASDSQY,TF-Epigenetic,16,"Polycomb group (PcG) protein that specifically recognizes and binds mono- and dimethyllysine residues on target proteins, therey acting as a 'reader' of a network of post-translational modifications. PcG proteins maintain the transcriptionally repressive state of genes: acts as a chromatin compaction factor by recognizing and binding mono- and dimethylated histone H1b/H1-4 at 'Lys-26' (H1bK26me1 and H1bK26me2) and histone H4 at 'Lys-20' (H4K20me1 and H4K20me2), leading to condense chromatin and repress transcription. Recognizes and binds p53/TP53 monomethylated at 'Lys-382', leading to repress p53/TP53-target genes. Also recognizes and binds RB1/RB monomethylated at 'Lys-860'. Participates in the ETV6-mediated repression. Probably plays a role in cell proliferation. Overexpression induces multinucleated cells, suggesting that it is required to accomplish normal mitosis. "

raw/macrocycle-db/LAST_MODIFIED.txt

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raw/macrocycle-db/Linker.csv.headers

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raw/macrocycle-db/Macrocyclic Polyenes.csv

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+MCD_ID,M_type,SMILES,InChI Key,Molecular Formula,Unnamed: 5,Max_Phase,MW,LogP,HBA,HBD,RotB,PSA,DOU,Chiral_ChiralRatio_All,FSP3 Ratio,TotalOxygen_HA,TotalNitrogen_HA,TotalHet_HA,Valid Spiro Rings,Total Sugar Count,Largest Ring Size,N/HA,RingChiralCenters/N,Ring Oxygen Ratio,Ring Nitrogen Ratio,Ring Hetero Ratio,Ring N/O Ratio,Ester Bond Count in Largest Ring,Total Peptide Count,Peptide Character Index,Non-restricted/N Ratio,PeriphCount/N,PeriphO/PeriphHA,PeriphN/PeriphHA,(PeriphN+1)/(PeriphO+1),PeriphHeteroatom/PeriphHA,SUB_SP3/SUB_HA,SubO/SubHA,SubN/SubHA,SubHeteroatoms/SubHA,sRot,maxSubSize,minSubSize,avgSubSize,stDevSubSize,subSizeDist,Max_Gap_Size,Min_Gap_Size,Mean_Gap_Size,Gap_Size_st_dev,Max_Gap_Size_N,Min_Gap_Size_N,Mean_Gap_Size_N,Gap_Size_st_dev_N
+MCD05718,Macrocyclic Polyene,CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C,OLPMWTXTIALTJI-PGGSLBAFSA-N,C39H64O11,,Preclinical,708.93,3.0803,11,9,1,208.37,8,0.22,0.666666667,0.22,0,0.22,0,0,36,0.72,0.305555556,0.027777778,0,0.027777778,0.5,0,0,0,0.833333333,0.305555556,0.909090909,0,0.090909091,0.909090909,1,0,0,0,10,3,3,3,0,0,13,1,2.181818182,3.432946834,0.361111111,0.027777778,0.060606061,0.095359634
+MCD12237,Macrocyclic Polyene,C/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O)CC(=O)O1,DVYYXLNVAXSASA-BEVCVMOBSA-N,C27H40O4,,Preclinical,428.613,6.0116,4,1,4,55.76,8,0.129032258,0.518518519,0.129032258,0,0.129032258,0,0,18,0.580645161,0.222222222,0.055555556,0,0.055555556,0.5,0,0,0,0.777777778,0.222222222,0.5,0,0.333333333,0.5,0.5,0.111111111,0,0.111111111,3,7,2,4.5,2.5,0.555555556,6,1,2.4,1.959591794,0.333333333,0.055555556,0.133333333,0.108866211
+MCD13482,Macrocyclic Polyene,CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2OC(C)C(O)C(N)C2O)CC2O[C@@](O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)[C@H](C)C1O)CC(O)C2C(=O)O,APKFDSVGJQXUKY-KMFSDDTRSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD14043,Macrocyclic Polyene,C[C@H]1[C@@H](O)[C@@H](C)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@@H](O)[C@H]2C(=O)O,APKFDSVGJQXUKY-KIFOSEKASA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD14046,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,APKFDSVGJQXUKY-INPOYWNPSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD14054,Macrocyclic Polyene,C[C@H]1[C@@H](O)[C@@H](C)/C=C\C=CCC/C=C\C=C/C=C\C=C[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@@H](O)[C@H]2C(=O)O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C,VQOXZBDYSJBXMA-RDIRWQLXSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD14074,Macrocyclic Polyene,CC1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(OC2OC(C)C(O)C(N)C2O)CC2O[C@](O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,VQOXZBDYSJBXMA-CPZUMWQWSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD14088,Macrocyclic Polyene,CC1C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2OC(O)(CC(O)CC3OC3/C=C/C(=O)O1)CC(O)C2C(=O)O,NCXMLFZGDNKEPB-ZTCXGQLRSA-N,C33H47NO13,,Preclinical,665.733,0.1197,13,7,3,230.99,11,0.29787234,0.636363636,0.276595745,0.021276596,0.29787234,0,2,24,0.510638298,0.291666667,0.083333333,0,0.083333333,0.333333333,0,0,0,0.666666667,0.208333333,0.8,0,0.2,0.8,0.9,0.388888889,0.055555556,0.444444444,3,11,7,9,2,0.222222222,9,1,2.285714286,2.762725658,0.375,0.041666667,0.095238095,0.115113569
+MCD14164,Macrocyclic Polyene,CC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/C=C\C[C@@H](O)[C@H](C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C\[C@@H]1C,GBVIQYQFMPWELT-IPLVFWKLSA-N,C36H58O10,,Preclinical,650.85,2.7951,10,8,1,188.14,8,0.239130435,0.638888889,0.217391304,0,0.217391304,0,0,32,0.695652174,0.34375,0.03125,0,0.03125,0.5,0,0,0,0.8125,0.34375,0.818181818,0,0.1,0.818181818,1,0,0,0,10,3,3,3,0,0,11,1,2.222222222,3.119037522,0.34375,0.03125,0.069444444,0.097469923
+MCD14196,Macrocyclic Polyene,CCCCC[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C\C=C/C=C\C=C/C=C(/C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O,IMQSIXYSKPIGPD-CNYRRFOGSA-N,C35H58O11,,Preclinical,654.838,1.888,11,9,5,208.37,7,0.239130435,0.685714286,0.239130435,0,0.239130435,0,0,28,0.608695652,0.357142857,0.035714286,0,0.035714286,0.5,0,0,0,0.821428571,0.392857143,0.818181818,0,0.1,0.818181818,1,0.142857143,0,0.142857143,10,7,7,7,0,0,9,1,2,2.645751311,0.321428571,0.035714286,0.071428571,0.094491118
+MCD14223,Macrocyclic Polyene,C[C@H]1[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@H](O)[C@H](O)CC(=O)C[C@H](O)[C@H](C(=O)O)[C@H](O)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@@H]2O)C=CC=CC=CC=CCCC=CC=C[C@@](C)(O)[C@H]1O,GDWHDVBVTRJJGV-KQMHPPJDSA-N,C47H75NO18,,Preclinical,942.106,-0.1068,18,13,3,347.68,11,0.272727273,0.680851064,0.272727273,0.015151515,0.287878788,0,1,38,0.575757576,0.342105263,0.026315789,0,0.026315789,0.5,0,0,0,0.842105263,0.368421053,0.785714286,0,0.083333333,0.785714286,0.857142857,0.428571429,0.071428571,0.5,12,11,3,7,4,0.571428571,14,1,2.555555556,4.058218304,0.368421053,0.026315789,0.067251462,0.106795219
+MCD14236,Macrocyclic Polyene,C[C@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=C/C=C\C=C/[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,APKFDSVGJQXUKY-QSUOZIAVSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD14682,Macrocyclic Polyene,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,APKFDSVGJQXUKY-UHFFFAOYSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD14981,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,VQOXZBDYSJBXMA-NQTDYLQESA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD15156,Macrocyclic Polyene,CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1,OPGSFDUODIJJGF-JBUZINEHSA-N,C59H84N2O18,,Preclinical,1109.317,3.6124,19,11,10,364.22,19,0.215189873,0.559322034,0.227848101,0.025316456,0.253164557,0,1,38,0.481012658,0.236842105,0.026315789,0,0.026315789,0.5,0,0,0,0.815789474,0.263157895,0.9,0,0.1,0.9,0.619047619,0.258064516,0.064516129,0.322580645,6,17,3,10.33333333,5.734883511,0.554988727,14,1,2.5,3.879432948,0.368421053,0.026315789,0.065789474,0.102090341
+MCD15165,Macrocyclic Polyene,C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O,NCXMLFZGDNKEPB-FFPOYIOWSA-N,C33H47NO13,,Preclinical,665.733,0.1197,13,7,3,230.99,11,0.29787234,0.636363636,0.276595745,0.021276596,0.29787234,0,2,24,0.510638298,0.291666667,0.083333333,0,0.083333333,0.333333333,0,0,0,0.666666667,0.208333333,0.8,0,0.2,0.8,0.9,0.388888889,0.055555556,0.444444444,3,11,7,9,2,0.222222222,9,1,2.285714286,2.762725658,0.375,0.041666667,0.095238095,0.115113569
+MCD15332,Macrocyclic Polyene,CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)cc1,GVEVTKSEPQUIJA-FCUPBDNZSA-N,C60H88N2O19,,Preclinical,1141.359,2.8343,21,12,11,354.78,18,0.234567901,0.6,0.234567901,0.024691358,0.259259259,0,2,36,0.444444444,0.277777778,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.25,0.888888889,0,0.111111111,0.888888889,0.68,0.25,0.055555556,0.305555556,7,17,8,12,3.741657387,0.311804782,14,1,2.181818182,3.737237235,0.388888889,0.027777778,0.060606061,0.103812145
+MCD15334,Macrocyclic Polyene,CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O,IMQSIXYSKPIGPD-YQRUMEKGSA-N,C35H58O11,,Preclinical,654.838,1.888,11,9,5,208.37,7,0.239130435,0.685714286,0.239130435,0,0.239130435,0,0,28,0.608695652,0.357142857,0.035714286,0,0.035714286,0.5,0,0,0,0.821428571,0.392857143,0.818181818,0,0.1,0.818181818,1,0.142857143,0,0.142857143,10,7,7,7,0,0,9,1,2,2.645751311,0.321428571,0.035714286,0.071428571,0.094491118
+MCD17558,Macrocyclic Polyene,CCCCCC(O)C1C(=O)OC(C)C(O)/C=C\C=C/C=C\C=C/C=C(/C)C(O)C(O)C(O)CC(O)CC(O)CC(O)CC(O)CC1O,AGJUUQSLGVCRQA-UQGUHEFESA-N,C35H58O12,,Preclinical,670.837,0.8588,12,10,5,228.6,7,0.255319149,0.685714286,0.255319149,0,0.255319149,0,0,28,0.595744681,0.392857143,0.035714286,0,0.035714286,0.5,0,0,0,0.821428571,0.428571429,0.833333333,0,0.090909091,0.833333333,1,0.142857143,0,0.142857143,11,7,7,7,0,0,9,1,2.142857143,2.799416849,0.321428571,0.035714286,0.076530612,0.099979173
+MCD18349,Macrocyclic Polyene,C[C@@H]1[C@@H](OC2/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)C[C@]3(O)CC(O)C(C(=O)O)C(C2)O3)O[C@H](C)[C@@H](O)[C@@H]1N,UTQLMBJDMXAILL-KFFYGPSASA-N,C48H77NO16,,Approved,924.135,2.2109,16,11,3,299.38,11,0.292307692,0.708333333,0.246153846,0.015384615,0.261538462,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.909090909,0.333333333,0.055555556,0.388888889,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD18350,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2O[C@](O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@H]1C)CC(O)C2C(=O)O,GVMUFFMCUCUGSJ-KQHHHYKNSA-N,C47H73NO17,,Approved,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD18422,Macrocyclic Polyene,CNc1ccc(C(=O)CC(O)CC[C@H](C)C2OC(=O)C[C@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN(C)C)[C@H](C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](NC(=O)CN(C)C)[C@@H]4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)cc1,UJGVOBAKMNJQEV-SBUJTFOESA-N,C67H103N5O19,,Phase 3,1282.577,2.0582,22,13,17,367.14,19,0.208791209,0.626865672,0.208791209,0.054945055,0.263736264,0,2,36,0.395604396,0.277777778,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.25,0.888888889,0,0.111111111,0.888888889,0.71875,0.195652174,0.108695652,0.304347826,7,17,12,15.33333333,2.357022604,0.153718865,14,1,2.181818182,3.737237235,0.388888889,0.027777778,0.060606061,0.103812145
+MCD18518,Macrocyclic Polyene,C[C@H]1[C@@H]2C[C@@H](O)/C=C/C=C/C=C/C=C/C[C@@H](C)OC(=O)C[C@H](O)/C=C/C[C@H](O)C[C@](O)(C[C@@H]1O)O2,HPNUEFYWFLZIDL-RYQDMBGZSA-N,C27H40O8,,Preclinical,492.609,2.2204,8,5,0,136.68,8,0.228571429,0.592592593,0.228571429,0,0.228571429,0,1,24,0.685714286,0.25,0.083333333,0,0.083333333,0.333333333,0,0,0,0.708333333,0.25,0.833333333,0,0.166666667,0.833333333,1,0.2,0,0.2,5,5,5,5,0,0,9,1,2.428571429,2.770102776,0.375,0.041666667,0.101190476,0.115420949
+MCD30442,Macrocyclic Polyene,C[C@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,VQOXZBDYSJBXMA-QEKUPDCNSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD30446,Macrocyclic Polyene,CC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC3(O)C[C@H](O)C(C(=O)O)C(C2)O3)C(O)[C@H](N)C1O,APKFDSVGJQXUKY-LYVXVMGISA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD30596,Macrocyclic Polyene,CC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)C[C@]3(O)C[C@H](O)C(C(=O)O)C(C2)O3)C(O)[C@H](N)C1O,APKFDSVGJQXUKY-BFZQMCKISA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD30635,Macrocyclic Polyene,COC(=O)C1C(O)CC2(O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC3OC(C)C(O)C(N)C3O)CC1O2,UAZIZEMIKKIBCA-QQNUUWEYSA-N,C48H75NO17,,Preclinical,938.118,0.8001,18,11,3,308.61,12,0.287878788,0.666666667,0.257575758,0.015151515,0.272727273,0,2,36,0.545454545,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.909090909,0.368421053,0.052631579,0.421052632,10,11,8,9.5,1.5,0.157894737,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD30857,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,APKFDSVGJQXUKY-KKGHZKTASA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD31199,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)C=CC=CCCC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,VQOXZBDYSJBXMA-KZHBHFBCSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD31418,Macrocyclic Polyene,COC(=O)C1C(O)CC2(O)CC(O)CC(O)CCC(O)C(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CC=CC=CC=CC=CC=CC(OC3OC(C)C(O)C(N)C3O)CC1O2,LALMAHYFXASBSU-UHFFFAOYSA-N,C48H75NO17,,Preclinical,938.118,0.8001,18,11,3,308.61,12,0.287878788,0.666666667,0.257575758,0.015151515,0.272727273,0,2,36,0.545454545,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.909090909,0.368421053,0.052631579,0.421052632,10,11,8,9.5,1.5,0.157894737,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD33043,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,VQOXZBDYSJBXMA-VHFLTRTASA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD33294,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,ZKZZGCGHILLGHW-OGECVYJCSA-N,C49H75NO17,,Preclinical,950.129,1.2679,17,12,3,319.61,13,0.28358209,0.632653061,0.253731343,0.014925373,0.268656716,0,2,38,0.567164179,0.315789474,0.052631579,0,0.052631579,0.333333333,0,0,0,0.736842105,0.289473684,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,16,1,2.777777778,4.685148587,0.421052632,0.026315789,0.073099415,0.123293384
+MCD33524,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,GVMUFFMCUCUGSJ-UJMJZUPHSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD33525,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(N)=O,YILADCUPVTWPHX-UJMJZUPHSA-N,C47H74N2O16,,Preclinical,923.107,0.1124,17,12,3,325.4,12,0.292307692,0.659574468,0.246153846,0.030769231,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.333333333,0.111111111,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD33526,Macrocyclic Polyene,CNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@@H]1O)O2,ADZPBZQZQLFDMD-DAPRAAHGSA-N,C48H76N2O16,,Preclinical,937.134,0.3731,17,12,3,311.41,12,0.287878788,0.666666667,0.242424242,0.03030303,0.272727273,0,2,36,0.545454545,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.909090909,0.315789474,0.105263158,0.421052632,10,11,8,9.5,1.5,0.157894737,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD33527,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCO,QHFHISMPSXBHRZ-CDTLTNDPSA-N,C49H78N2O17,,Preclinical,967.16,-0.2644,18,13,5,331.64,12,0.279411765,0.673469388,0.25,0.029411765,0.279411765,0,2,36,0.529411765,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.916666667,0.333333333,0.095238095,0.428571429,10,11,10,10.5,0.5,0.047619048,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD33528,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCCO,ODHPYNZNDCLIQE-ODDJIKPLSA-N,C50H80N2O17,,Preclinical,981.187,0.1257,18,13,6,331.64,12,0.275362319,0.68,0.246376812,0.028985507,0.275362319,0,2,36,0.52173913,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.923076923,0.318181818,0.090909091,0.409090909,10,11,11,11,0,0,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD33529,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCCN(C)C,KJKAGKWTNHLOGS-WLEBYOKTSA-N,C52H85N3O16,,Preclinical,1008.257,0.695,18,12,7,314.65,12,0.267605634,0.692307692,0.225352113,0.042253521,0.267605634,0,2,36,0.507042254,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.933333333,0.25,0.125,0.375,10,13,11,12,1,0.083333333,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD33530,Macrocyclic Polyene,CCOC(=O)CNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@@H]1O)O2,LHLNRTLYPVAFGF-XTJYGEENSA-N,C51H80N2O18,,Preclinical,1009.197,0.3064,19,12,6,337.71,13,0.267605634,0.666666667,0.253521127,0.028169014,0.281690141,0,2,36,0.507042254,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.857142857,0.333333333,0.083333333,0.416666667,10,13,11,12,1,0.083333333,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD33531,Macrocyclic Polyene,COC(=O)[C@H](CO)NC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@@H]1O)O2,LRDRXUAYYZFXJP-ASSDJWFVSA-N,C51H80N2O19,,Preclinical,1025.196,-0.7228,20,13,6,357.94,13,0.277777778,0.666666667,0.263888889,0.027777778,0.291666667,0,2,36,0.5,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.857142857,0.36,0.08,0.44,10,14,11,12.5,1.5,0.12,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD33532,Macrocyclic Polyene,COC(=O)C(CO)NC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@@H]1O)O2,LRDRXUAYYZFXJP-VPIPTWAZSA-N,C51H80N2O19,,Preclinical,1025.196,-0.7228,20,13,6,357.94,13,0.277777778,0.666666667,0.263888889,0.027777778,0.291666667,0,2,36,0.5,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.857142857,0.36,0.08,0.44,10,14,11,12.5,1.5,0.12,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD33533,Macrocyclic Polyene,COC(=O)[C@H](C)NC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@@H]1O)O2,VLTQZJFMNURDRM-IITFIPBXSA-N,C51H80N2O18,,Preclinical,1009.197,0.3048,19,12,5,337.71,13,0.281690141,0.666666667,0.253521127,0.028169014,0.281690141,0,2,36,0.507042254,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.857142857,0.333333333,0.083333333,0.416666667,10,13,11,12,1,0.083333333,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD33534,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NC(C)(CO)CO,VMEXZXKHGCIOCU-ARIRBOGWSA-N,C51H82N2O18,,Preclinical,1011.213,-0.5134,19,14,6,351.87,12,0.267605634,0.68627451,0.253521127,0.028169014,0.281690141,0,2,36,0.507042254,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.928571429,0.333333333,0.083333333,0.416666667,10,13,11,12,1,0.083333333,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD33535,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](NCCCN)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,FJPWYYZTQIYOQR-ODDJIKPLSA-N,C50H80N2O17,,Preclinical,981.187,0.6914,18,13,7,331.64,12,0.275362319,0.68,0.246376812,0.028985507,0.275362319,0,2,36,0.52173913,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.923076923,0.318181818,0.090909091,0.409090909,10,15,7,11,4,0.363636364,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD34226,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C\C=C\C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,APKFDSVGJQXUKY-IATLUPDASA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD34491,Macrocyclic Polyene,CC1/C=C/C=C\C=C\C=C\C=C\C=C\C=C\C(O[C@H]2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,APKFDSVGJQXUKY-LQSDCKTESA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD34606,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](OC2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2OC(O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,VQOXZBDYSJBXMA-QVAIYGMRSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD34620,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,APKFDSVGJQXUKY-LCWVJVJPSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD34673,Macrocyclic Polyene,CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2N)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1,HYIZCDMXFDRDFE-RTQJASBYSA-N,C59H84N2O18,,Preclinical,1109.317,3.6124,19,11,10,364.22,19,0.215189873,0.559322034,0.227848101,0.025316456,0.253164557,0,1,38,0.481012658,0.236842105,0.026315789,0,0.026315789,0.5,0,0,0,0.815789474,0.263157895,0.9,0,0.1,0.9,0.619047619,0.258064516,0.064516129,0.322580645,6,17,3,10.33333333,5.734883511,0.554988727,14,1,2.5,3.879432948,0.368421053,0.026315789,0.065789474,0.102090341
+MCD35667,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)CC2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,VQOXZBDYSJBXMA-APKAJEQISA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD36449,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@@H]2C(=O)O,APKFDSVGJQXUKY-BDUNSECTSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD36458,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)C=CC=CCCC=CC=CC=CC=C[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@@H]2O)CC2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,VQOXZBDYSJBXMA-LFGGPADGSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD37041,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@H](O)C[C@H](O)[C@@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,APKFDSVGJQXUKY-UBBNMAPHSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD37914,Macrocyclic Polyene,CC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)C(O)C(N)C1O,APKFDSVGJQXUKY-UPWJBAEMSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD37954,Macrocyclic Polyene,CC1[C@H](C)OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)C[C@]2(O)CC(O)C(C(=O)O)C(CC(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@H]1O)O2,VQOXZBDYSJBXMA-VNGPISPUSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD37957,Macrocyclic Polyene,C[C@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,APKFDSVGJQXUKY-YNJCIMNZSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD37967,Macrocyclic Polyene,CC1OC(OC2/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)C[C@]3(O)CC(O)C(C(=O)O)C(C2)O3)C(O)C(N)C1O,VQOXZBDYSJBXMA-GLBPGAGLSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD37970,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(O[C@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2O[C@](O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@H]1C)CC(O)C2C(=O)O,VQOXZBDYSJBXMA-RKEBNKJGSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD37979,Macrocyclic Polyene,CC1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,QGGFZZLFKABGNL-HWEHLMELSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD38011,Macrocyclic Polyene,C[C@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@@H](O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,APKFDSVGJQXUKY-BMCNXOABSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD38059,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,VQOXZBDYSJBXMA-KIZJZLKASA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD38374,Macrocyclic Polyene,CC1[C@H](C)OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)C[C@]2(O)CC(O)C(C(=O)O)C(CC(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@H]1O)O2,VQOXZBDYSJBXMA-ZVUPGRNUSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD38407,Macrocyclic Polyene,CC1OC(O[C@H]2C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)C[C@]3(O)C[C@H](O)C(C(=O)O)C(C2)O3)C(O)[C@H](N)C1O,APKFDSVGJQXUKY-VHSPVUPMSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD38755,Macrocyclic Polyene,CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2O[C@@](O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,VQOXZBDYSJBXMA-VQSYSVITSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD38762,Macrocyclic Polyene,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2O[C@@](O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,APKFDSVGJQXUKY-VQSYSVITSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD38817,Macrocyclic Polyene,C[C@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2O[C@](O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@H]1C)CC(O)C2C(=O)O,VQOXZBDYSJBXMA-FLINLWGJSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD38898,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,APKFDSVGJQXUKY-IHSIDITQSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD39043,Macrocyclic Polyene,CC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)C[C@]3(O)C[C@H](O)C(C(=O)O)C(C2)O3)C(O)[C@@H](N)C1O,APKFDSVGJQXUKY-ASHAHVHSSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD39637,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)C=CC=CCCC=CC=CC=CC=C[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)CC2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,VQOXZBDYSJBXMA-DIJMFWDCSA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD41423,Macrocyclic Polyene,C[C@@H]1C[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,USQVPPJYWFNAPT-VRQQLKDVSA-N,C47H73NO16,,Preclinical,908.092,1.7409,16,11,3,299.38,12,0.28125,0.659574468,0.25,0.015625,0.265625,0,2,36,0.5625,0.305555556,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.277777778,0.7,0,0.125,0.7,0.9,0.388888889,0.055555556,0.444444444,9,11,7,9,2,0.222222222,14,1,2.4,3.878143886,0.388888889,0.027777778,0.066666667,0.107726219
+MCD41467,Macrocyclic Polyene,CC1OC(OC2/C=C/C=C/C=C/C=C/CC/C=C\C=C\[C@H](C)[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]3(O)C[C@@H](O)[C@@H](C(=O)O)[C@@H](C2)O3)C(O)C(N)C1O,VQOXZBDYSJBXMA-WPSDXDSESA-N,C47H75NO17,,Preclinical,926.107,0.9357,17,12,3,319.61,11,0.292307692,0.70212766,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD41855,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C\C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,APKFDSVGJQXUKY-STJYBDHUSA-N,C47H73NO17,,Preclinical,924.091,0.7117,17,12,3,319.61,12,0.292307692,0.659574468,0.261538462,0.015384615,0.276923077,0,2,36,0.553846154,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.9,0.388888889,0.055555556,0.444444444,10,11,7,9,2,0.222222222,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD44095,Macrocyclic Polyene,COC(=O)[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@@H]1O)O2,SPSZDCLGYJCGLX-GGNYNVSPSA-N,C48H77NO17,,Preclinical,940.134,1.0241,18,11,3,308.61,11,0.287878788,0.708333333,0.257575758,0.015151515,0.272727273,0,2,36,0.545454545,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.909090909,0.368421053,0.052631579,0.421052632,10,11,8,9.5,1.5,0.157894737,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD44135,Macrocyclic Polyene,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCO,JFICNKREDMAMOC-RKTLUPGTSA-N,C49H80N2O17,,Preclinical,969.176,-0.0404,18,13,5,331.64,11,0.279411765,0.714285714,0.25,0.029411765,0.279411765,0,2,36,0.529411765,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.777777778,0.305555556,0.727272727,0,0.111111111,0.727272727,0.916666667,0.333333333,0.095238095,0.428571429,10,11,10,10.5,0.5,0.047619048,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
+MCD44503,Macrocyclic Polyene,CCOC(=O)NNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2,SAZBWDXSWCVYFF-CQGRAUQJSA-N,C50H79N3O18,,Preclinical,1010.185,0.4044,19,13,4,349.74,13,0.267605634,0.66,0.253521127,0.042253521,0.295774648,0,2,36,0.507042254,0.333333333,0.055555556,0,0.055555556,0.333333333,0,0,0,0.75,0.305555556,0.727272727,0,0.111111111,0.727272727,0.846153846,0.333333333,0.125,0.458333333,10,13,11,12,1,0.083333333,14,1,2.555555556,4.058218304,0.388888889,0.027777778,0.070987654,0.112728286
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+cff-version: 1.2.0
+message: "If you use this benchmark, please cite this version and the original PDB structure publications."
+title: "MacroCycle Dataset: From PDB Structures to a Computation-Ready Benchmark"
+type: dataset
+version: 0.0.0
+date-released: 2026-08-21
+authors:
+  - name: "MacroCycle Benchmark contributors"
+license: CC-BY-4.0
+abstract: >-
+  A curated benchmark of 1,861 experimentally determined
+  protein-macrocycle binding modes spanning 1,570 unique unprotonated
+  macrocycle structures, with audited reference ligand bond orders,
+  computationally prepared and audited pH 7.4 protonated forms, protein
+  structures, SMILES, and metadata.
+keywords:
+  - macrocycle
+  - cyclic peptide
+  - conformational sampling
+  - molecular docking
+  - structural bioinformatics
+  - benchmark dataset

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+MacroCycle Dataset licensing notice
+=====================================
+
+Benchmark compilation, curation, annotations, index, documentation, and
+original visual material
+----------------------------------------------
+
+Copyright (c) 2026 MacroCycle Benchmark contributors.
+
+These materials are licensed under the Creative Commons Attribution 4.0
+International License (CC BY 4.0).
+
+You may share and adapt the material for any purpose, including commercially,
+provided that appropriate credit is given, a link to the license is supplied,
+and changes are indicated. The full legal code is available at:
+
+https://creativecommons.org/licenses/by/4.0/legalcode
+
+PDB- and CCD-derived structural data
+------------------------------------
+
+Structural data derived from the Protein Data Bank archive and RCSB PDB APIs
+remain subject to the wwPDB/RCSB PDB usage policy. PDB archive data are made
+available under the CC0 1.0 Universal Public Domain Dedication. Users are
+encouraged to attribute the original structure authors and the RCSB PDB.
+
+https://www.rcsb.org/pages/usage-policy
+https://creativecommons.org/publicdomain/zero/1.0/
+
+Disclaimer
+----------
+
+The benchmark is provided as-is and without warranties of any kind. The
+maintainers are not liable for claims, damages, or other liability arising from
+its use. References to external resources do not alter the terms applied by
+their respective providers.

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