PC-Compounds ::= { { id { id cid 42890 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 11, 17, 17, 21, 12, 48, 20, 57, 22, 58, 24, 59, 23, 29, 30, 19, 52, 53, 13, 15, 37, 13, 14, 23, 38, 39, 16, 40, 41, 16, 22, 24, 18, 42, 19, 44, 45, 20, 43, 21, 46, 27, 47, 25, 28, 26, 26, 29, 30, 49, 50, 51, 54, 55, 56, 31, 32, 32, 33, 34, 35, 60, 36, 61, 36, 62, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 13, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 14, bottom 13, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 18, bottom 2, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 10, top 18, bottom 20, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 19, bottom 21, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 27, bottom 20, below 47, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 6001, 10, -3 }, { 4269, 10, -3 }, { 72925, 10, -4 }, { 25369, 10, -4 }, { 68878, 10, -4 }, { 103748, 10, -4 }, { 78058, 10, -4 }, { 77143, 10, -4 }, { 112616, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 77791, 10, -4 }, { 68711, 10, -4 }, { 8671, 10, -3 }, { 77711, 10, -4 }, { 86429, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 77596, 10, -4 }, { 82924, 10, -4 }, { 95031, 10, -4 }, { 86198, 10, -4 }, { 94915, 10, -4 }, { 25369, 10, -4 }, { 92923, 10, -4 }, { 85917, 10, -4 }, { 103956, 10, -4 }, { 94835, 10, -4 }, { 103916, 10, -4 }, { 94543, 10, -4 }, { 113333, 10, -4 }, { 103833, 10, -4 }, { 113291, 10, -4 }, { 68683, 10, -4 }, { 62598, 10, -4 }, { 66643, 10, -4 }, { 88957, 10, -4 }, { 92788, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 2866, 10, -3 }, { 3403, 10, -3 }, { 66726, 10, -4 }, { 28469, 10, -4 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 3732, 10, -3 }, { 48059, 10, -4 }, { 93018, 10, -4 }, { 99122, 10, -4 }, { 92827, 10, -4 }, { 2, 10, 0 }, { 68807, 10, -4 }, { 10382, 10, -3 }, { 89103, 10, -4 }, { 118702, 10, -4 }, { 103737, 10, -4 }, { 118636, 10, -4 } }, y { { -4839, 10, -4 }, { -4839, 10, -4 }, { -34096, 10, -4 }, { -2484, 10, -3 }, { 10233, 10, -4 }, { -9365, 10, -4 }, { -42678, 10, -4 }, { 25644, 10, -4 }, { 5707, 10, -4 }, { -3484, 10, -3 }, { -9839, 10, -4 }, { -25359, 10, -4 }, { -20256, 10, -4 }, { -19978, 10, -4 }, { -4666, 10, -4 }, { -9566, 10, -4 }, { -9839, 10, -4 }, { -1984, 10, -3 }, { -2484, 10, -3 }, { -1984, 10, -3 }, { -9839, 10, -4 }, { 5333, 10, -4 }, { -33941, 10, -4 }, { -4466, 10, -4 }, { 10433, 10, -4 }, { 5534, 10, -4 }, { -4839, 10, -4 }, { -33787, 10, -4 }, { 20846, 10, -4 }, { 10707, 10, -4 }, { 26227, 10, -4 }, { 21123, 10, -4 }, { 37073, 10, -4 }, { 26512, 10, -4 }, { 42678, 10, -4 }, { 37362, 10, -4 }, { -3639, 10, -4 }, { -19218, 10, -4 }, { -26101, 10, -4 }, { -25756, 10, -4 }, { -18753, 10, -4 }, { -3639, 10, -4 }, { -2794, 10, -3 }, { -25666, 10, -4 }, { -18763, 10, -4 }, { -1674, 10, -3 }, { -3639, 10, -4 }, { -34191, 10, -4 }, { 53, 10, -3 }, { -1739, 10, -4 }, { -10209, 10, -4 }, { -3794, 10, -3 }, { -3794, 10, -3 }, { -39986, 10, -4 }, { -33692, 10, -4 }, { -27588, 10, -4 }, { -21739, 10, -4 }, { 16432, 10, -4 }, { -15565, 10, -4 }, { 40048, 10, -4 }, { 23412, 10, -4 }, { 48877, 10, -4 }, { 40503, 10, -4 } }, style { annotation { wedge-down, wedge-down, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 15, 15, 16, 17, 19, 20, 21, 22, 24, 25, 31, 31, 32, 33, 34, 35 }, aid2 { 1, 3, 16, 22, 24, 1, 10, 4, 27, 25, 26, 26, 32, 33, 34, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 912, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07A3C000000000000000000000000000000000000003460 C1820000000000C14000001E00100800000C7CF19807320E804006008802A05200020200002420 000888814408C81B373682B51AA2714027F0110FB987CBECFCCEC100030000180000C200061000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-meth yl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-d ione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(7S,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-met hyl-2-oxanyl]oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8, 10-dihydro-7H-tetracene-5,12-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-meth yloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan -2-yl]oxy-9-ethanoyl-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-meth yl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-q uinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26 (34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3 -6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XDXDZDZNSLXDNA-TZNDIEGXSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 19, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "497.16858144" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H27NO9" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "497.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O) O)(C(=O)C)O)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(= C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 177, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "497.16858144" } }, count { heavy-atom 36, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 54 } } }