PC-Compounds ::= { { id { id cid 70523986 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106 }, element { 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, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 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, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41, 41, 41, 42, 42, 43, 43, 43, 44, 44, 45, 45, 45, 46, 46 }, aid2 { 19, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 106, 14, 15, 47, 48, 16, 49, 50, 17, 51, 52, 18, 53, 54, 19, 55, 56, 20, 57, 58, 21, 59, 60, 61, 22, 23, 24, 62, 25, 63, 26, 64, 26, 65, 28, 66, 67, 68, 69, 30, 70, 71, 72, 73, 32, 74, 75, 76, 77, 34, 78, 79, 80, 81, 36, 82, 83, 84, 85, 38, 86, 87, 88, 89, 40, 90, 91, 92, 93, 42, 94, 95, 96, 97, 44, 98, 99, 100, 101, 46, 102, 103, 104, 105 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106 }, conformers { { x { { 146613, 10, -4 }, { 155273, 10, -4 }, { 137953, 10, -4 }, { 129292, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 172594, 10, -4 }, { 172594, 10, -4 }, { 163933, 10, -4 }, { 181254, 10, -4 }, { 163933, 10, -4 }, { 181254, 10, -4 }, { 155273, 10, -4 }, { 189914, 10, -4 }, { 155273, 10, -4 }, { 146613, 10, -4 }, { 163933, 10, -4 }, { 146613, 10, -4 }, { 163933, 10, -4 }, { 155273, 10, -4 }, { 146613, 10, -4 }, { 146613, 10, -4 }, { 137953, 10, -4 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 174714, 10, -4 }, { 178699, 10, -4 }, { 170473, 10, -4 }, { 166488, 10, -4 }, { 161813, 10, -4 }, { 157828, 10, -4 }, { 183374, 10, -4 }, { 18736, 10, -3 }, { 166054, 10, -4 }, { 170039, 10, -4 }, { 179133, 10, -4 }, { 175148, 10, -4 }, { 193014, 10, -4 }, { 195284, 10, -4 }, { 186814, 10, -4 }, { 141244, 10, -4 }, { 169303, 10, -4 }, { 141244, 10, -4 }, { 169303, 10, -4 }, { 144492, 10, -4 }, { 140507, 10, -4 }, { 148733, 10, -4 }, { 152719, 10, -4 }, { 140073, 10, -4 }, { 144058, 10, -4 }, { 127172, 10, -4 }, { 123187, 10, -4 }, { 118512, 10, -4 }, { 114526, 10, -4 }, { 122753, 10, -4 }, { 126738, 10, -4 }, { 114092, 10, -4 }, { 118078, 10, -4 }, { 101191, 10, -4 }, { 97206, 10, -4 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 3615, 10, -3 }, { 40135, 10, -4 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 2, 10, 0 } }, y { { 11405, 10, -3 }, { 6905, 10, -3 }, { 4905, 10, -3 }, { 2405, 10, -3 }, { 405, 10, -3 }, { -2095, 10, -3 }, { -4095, 10, -3 }, { -6595, 10, -3 }, { -8595, 10, -3 }, { -11095, 10, -3 }, { -13095, 10, -3 }, { -15595, 10, -3 }, { 12905, 10, -3 }, { 13905, 10, -3 }, { 12405, 10, -3 }, { 14405, 10, -3 }, { 11405, 10, -3 }, { 15405, 10, -3 }, { 10905, 10, -3 }, { 15905, 10, -3 }, { 9905, 10, -3 }, { 9405, 10, -3 }, { 9405, 10, -3 }, { 8405, 10, -3 }, { 8405, 10, -3 }, { 7905, 10, -3 }, { 6405, 10, -3 }, { 5405, 10, -3 }, { 3905, 10, -3 }, { 3405, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { -1095, 10, -3 }, { -2595, 10, -3 }, { -3595, 10, -3 }, { -5095, 10, -3 }, { -5595, 10, -3 }, { -7095, 10, -3 }, { -8095, 10, -3 }, { -9595, 10, -3 }, { -10095, 10, -3 }, { -11595, 10, -3 }, { -12595, 10, -3 }, { -14095, 10, -3 }, { -14595, 10, -3 }, { 123224, 10, -4 }, { 130127, 10, -4 }, { 144876, 10, -4 }, { 137973, 10, -4 }, { 129876, 10, -4 }, { 122973, 10, -4 }, { 138224, 10, -4 }, { 145127, 10, -4 }, { 108224, 10, -4 }, { 115127, 10, -4 }, { 159876, 10, -4 }, { 152973, 10, -4 }, { 153681, 10, -4 }, { 16215, 10, -3 }, { 164419, 10, -4 }, { 9715, 10, -3 }, { 9715, 10, -3 }, { 8095, 10, -3 }, { 8095, 10, -3 }, { 69876, 10, -4 }, { 62973, 10, -4 }, { 48224, 10, -4 }, { 55127, 10, -4 }, { 33224, 10, -4 }, { 40127, 10, -4 }, { 39876, 10, -4 }, { 32973, 10, -4 }, { 24876, 10, -4 }, { 17973, 10, -4 }, { 3224, 10, -4 }, { 10127, 10, -4 }, { -11776, 10, -4 }, { -4873, 10, -4 }, { -5124, 10, -4 }, { -12027, 10, -4 }, { -20124, 10, -4 }, { -27027, 10, -4 }, { -41776, 10, -4 }, { -34873, 10, -4 }, { -56776, 10, -4 }, { -49873, 10, -4 }, { -50124, 10, -4 }, { -57027, 10, -4 }, { -65124, 10, -4 }, { -72027, 10, -4 }, { -86776, 10, -4 }, { -79873, 10, -4 }, { -101776, 10, -4 }, { -94873, 10, -4 }, { -95124, 10, -4 }, { -102027, 10, -4 }, { -110124, 10, -4 }, { -117027, 10, -4 }, { -131776, 10, -4 }, { -124873, 10, -4 }, { -146776, 10, -4 }, { -139873, 10, -4 }, { -140124, 10, -4 }, { -147027, 10, -4 }, { -15905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 22, 23, 24, 25 }, aid2 { 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 619, 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 "2021.05.07" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 37 }, { 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 "2021.05.07" }, value binary '00000371F07C3C000000000000000000000000000000000000003000 00000000000000010000001A00000800000C04A098023206800006008802A05200000208002420 000888010608C80D363284351A823920A4C0110BA98788CCE0CE20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]et hoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]octan-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]et hoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1-octanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]et hoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]octan-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]et hoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]octan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy] ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]octan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]et hoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]octan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C34H60O12/c1-2-3-4-5-6-7-34(36)32-8-10-33(11-9-32 )46-31-30-45-29-28-44-27-26-43-25-24-42-23-22-41-21-20-40-19-18-39-17-16-38-15 -14-37-13-12-35/h8-11,35H,2-7,12-31H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LQKUOLVJWLYGTB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "660.40847734" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H60O12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "660.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCC(=O)C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCC(=O)C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 13, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "660.40847734" } }, count { heavy-atom 46, 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 } } }