PC-Compounds ::= { { id { id cid 130976 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, c, c, c, c, 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, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 22, 24, 25, 25, 26, 27, 28, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 41, 42, 43, 44 }, aid2 { 18, 19, 17, 25, 20, 26, 24, 33, 22, 48, 23, 49, 29, 34, 27, 50, 30, 51, 31, 54, 39, 59, 40, 60, 42, 61, 43, 62, 16, 17, 18, 19, 22, 20, 21, 24, 23, 23, 45, 28, 27, 26, 30, 29, 28, 46, 31, 32, 32, 47, 35, 36, 37, 38, 40, 52, 39, 53, 43, 55, 42, 56, 41, 41, 57, 44, 44, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, double, double, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single } }, 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 }, conformers { { x { { 111859, 10, -4 }, { 78228, 10, -4 }, { 78228, 10, -4 }, { 12213, 10, -3 }, { 81779, 10, -4 }, { 95828, 10, -4 }, { 59972, 10, -4 }, { 110269, 10, -4 }, { 59972, 10, -4 }, { 41777, 10, -4 }, { 150406, 10, -4 }, { 118937, 10, -4 }, { 25333, 10, -4 }, { 42999, 10, -4 }, { 95828, 10, -4 }, { 9792, 10, -3 }, { 87168, 10, -4 }, { 104488, 10, -4 }, { 107807, 10, -4 }, { 87168, 10, -4 }, { 104488, 10, -4 }, { 91713, 10, -4 }, { 95828, 10, -4 }, { 112172, 10, -4 }, { 69168, 10, -4 }, { 69168, 10, -4 }, { 106158, 10, -4 }, { 95859, 10, -4 }, { 59856, 10, -4 }, { 59856, 10, -4 }, { 50418, 10, -4 }, { 50418, 10, -4 }, { 126311, 10, -4 }, { 5137, 10, -3 }, { 120534, 10, -4 }, { 136268, 10, -4 }, { 51486, 10, -4 }, { 42652, 10, -4 }, { 140449, 10, -4 }, { 124714, 10, -4 }, { 134672, 10, -4 }, { 34051, 10, -4 }, { 42884, 10, -4 }, { 34166, 10, -4 }, { 109858, 10, -4 }, { 922, 10, -2 }, { 45061, 10, -4 }, { 78081, 10, -4 }, { 101197, 10, -4 }, { 106648, 10, -4 }, { 54639, 10, -4 }, { 11436, 10, -3 }, { 13985, 10, -3 }, { 36396, 10, -4 }, { 5689, 10, -3 }, { 42581, 10, -4 }, { 137264, 10, -4 }, { 28833, 10, -4 }, { 152998, 10, -4 }, { 121529, 10, -4 }, { 2, 10, 0 }, { 37666, 10, -4 } }, y { { -3146, 10, -4 }, { -1822, 10, -4 }, { 18871, 10, -4 }, { -22536, 10, -4 }, { -1833, 10, -3 }, { 28524, 10, -4 }, { 29301, 10, -4 }, { -39159, 10, -4 }, { -12252, 10, -4 }, { 18983, 10, -4 }, { -42547, 10, -4 }, { -57029, 10, -4 }, { 29702, 10, -4 }, { 59499, 10, -4 }, { -1476, 10, -4 }, { -11194, 10, -4 }, { 3524, 10, -4 }, { 3524, 10, -4 }, { -12224, 10, -4 }, { 13524, 10, -4 }, { 13524, 10, -4 }, { -19481, 10, -4 }, { 18524, 10, -4 }, { -21614, 10, -4 }, { 3316, 10, -4 }, { 13733, 10, -4 }, { -30043, 10, -4 }, { -28969, 10, -4 }, { 19302, 10, -4 }, { -2253, 10, -4 }, { 13949, 10, -4 }, { 3099, 10, -4 }, { -3162, 10, -3 }, { 34401, 10, -4 }, { -39782, 10, -4 }, { -32541, 10, -4 }, { 444, 10, -2 }, { 29501, 10, -4 }, { -41626, 10, -4 }, { -48867, 10, -4 }, { -49788, 10, -4 }, { 34601, 10, -4 }, { 495, 10, -2 }, { 446, 10, -2 }, { 16624, 10, -4 }, { -33974, 10, -4 }, { -21, 10, -4 }, { -23306, 10, -4 }, { 31624, 10, -4 }, { -44192, 10, -4 }, { -15414, 10, -4 }, { -39211, 10, -4 }, { -2748, 10, -3 }, { 15904, 10, -4 }, { 47438, 10, -4 }, { 23302, 10, -4 }, { -5542, 10, -3 }, { 47762, 10, -4 }, { -48179, 10, -4 }, { -62661, 10, -4 }, { 32864, 10, -4 }, { 62661, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 15, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 24, 25, 25, 26, 27, 29, 30, 31, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 42, 43 }, aid2 { 18, 19, 16, 17, 18, 19, 22, 20, 21, 24, 23, 23, 28, 27, 26, 30, 29, 28, 31, 32, 32, 35, 36, 37, 38, 40, 39, 43, 42, 41, 41, 44, 44 } } } } } }, 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 { 985, 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 14 }, { 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 9 }, { 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 4 }, { 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 '00000371E0783C000000000000000000000000000001200000003460 C183000000004891FC00001A00000800000C048098003006C00006408802A05200020208002420 000088014688C80D273686351E827963A5E0150BB907CAECFCCEA1000108000840004200021000 108000000000000000'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 "4,9-bis(3,5-dihydroxyphenoxy)benzofuro[3,2-a]oxanthrene-1, 3,6,10,12-pentol" }, { 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 "4,9-bis(3,5-dihydroxyphenoxy)benzofuro[3,2-a]oxanthrene-1, 3,6,10,12-pentol" }, { 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 "4,9-bis(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthren e-1,3,6,10,12-pentol" }, { 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 "4,9-bis(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthren e-1,3,6,10,12-pentol" }, { 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 "4,9-bis[3,5-bis(oxidanyl)phenoxy]-[1]benzofuro[3,2-a]oxant hrene-1,3,6,10,12-pentol" }, { 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 "4,9-bis(3,5-dihydroxyphenoxy)benzofuro[3,2-a]oxanthrene-1, 3,6,10,12-pentol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H18O14/c31-10-1-11(32)4-14(3-10)40-24-17(36)7- 16(35)22-23-21(42-28(22)24)9-20(39)25-29(23)43-27-19(38)8-18(37)26(30(27)44-25 )41-15-5-12(33)2-13(34)6-15/h1-9,31-39H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SLWPBUMYPRVYIJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 47, 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 "602.06965524" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H18O14" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "602.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C3C5=C(C(=C4)O)OC6=C(O5) C(=CC(=C6OC7=CC(=CC(=C7)O)O)O)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C3C5=C(C(=C4)O)OC6=C(O5) C(=CC(=C6OC7=CC(=CC(=C7)O)O)O)O)O)O)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 { 232, 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 "602.06965524" } }, count { heavy-atom 44, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }