PC-Compounds ::= { { id { id cid 24898472 }, 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, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141 }, element { br, 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, 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, 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 }, charge { { aid 1, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51 }, aid2 { 9, 14, 13, 17, 12, 20, 26, 104, 7, 8, 10, 11, 9, 52, 53, 12, 54, 55, 13, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 15, 67, 68, 16, 69, 70, 18, 71, 72, 19, 73, 74, 22, 75, 76, 21, 77, 78, 26, 79, 80, 23, 81, 82, 24, 83, 84, 25, 85, 86, 27, 87, 88, 28, 89, 90, 93, 94, 30, 91, 92, 29, 95, 96, 31, 97, 98, 32, 99, 100, 37, 101, 102, 41, 103, 34, 35, 105, 106, 36, 107, 108, 41, 109, 110, 43, 111, 112, 45, 115, 39, 40, 113, 114, 42, 116, 117, 44, 118, 119, 120, 45, 121, 122, 46, 123, 124, 47, 125, 126, 127, 48, 128, 129, 49, 130, 131, 50, 132, 133, 51, 134, 135, 136, 137, 138, 139, 140, 141 }, 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, 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, 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, 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 } }, stereo { tetrahedral { center 9, above 2, top 7, bottom 13, below 56, parity any, type tetrahedral }, planar { left 32, ltop 30, lbottom 103, right 41, rtop 35, rbottom 120, parity same, type planar }, planar { left 37, ltop 31, lbottom 115, right 45, rtop 42, rbottom 127, parity same, type planar } }, 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, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141 }, conformers { { x { { 102462, 10, -4 }, { 83312, 10, -4 }, { 83312, 10, -4 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 74651, 10, -4 }, { 52331, 10, -4 }, { 62331, 10, -4 }, { 4001, 10, -3 }, { 74651, 10, -4 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 109292, 10, -4 }, { 83312, 10, -4 }, { 117953, 10, -4 }, { 91972, 10, -4 }, { 2269, 10, -3 }, { 91972, 10, -4 }, { 126613, 10, -4 }, { 100632, 10, -4 }, { 135273, 10, -4 }, { 100632, 10, -4 }, { 1403, 10, -3 }, { 143933, 10, -4 }, { 109292, 10, -4 }, { 109292, 10, -4 }, { 152594, 10, -4 }, { 117953, 10, -4 }, { 161254, 10, -4 }, { 178574, 10, -4 }, { 178574, 10, -4 }, { 169914, 10, -4 }, { 187235, 10, -4 }, { 117953, 10, -4 }, { 152594, 10, -4 }, { 143933, 10, -4 }, { 161254, 10, -4 }, { 169914, 10, -4 }, { 135273, 10, -4 }, { 187235, 10, -4 }, { 169914, 10, -4 }, { 126613, 10, -4 }, { 195895, 10, -4 }, { 178574, 10, -4 }, { 195895, 10, -4 }, { 187235, 10, -4 }, { 204555, 10, -4 }, { 195895, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 80021, 10, -4 }, { 577, 10, -2 }, { 49231, 10, -4 }, { 46962, 10, -4 }, { 56962, 10, -4 }, { 65431, 10, -4 }, { 677, 10, -2 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 68546, 10, -4 }, { 72531, 10, -4 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 105307, 10, -4 }, { 113278, 10, -4 }, { 77206, 10, -4 }, { 81191, 10, -4 }, { 121938, 10, -4 }, { 113967, 10, -4 }, { 98078, 10, -4 }, { 94092, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 85866, 10, -4 }, { 89851, 10, -4 }, { 122628, 10, -4 }, { 130598, 10, -4 }, { 106738, 10, -4 }, { 102753, 10, -4 }, { 139258, 10, -4 }, { 131288, 10, -4 }, { 94526, 10, -4 }, { 98512, 10, -4 }, { 139948, 10, -4 }, { 147919, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 115398, 10, -4 }, { 111413, 10, -4 }, { 103187, 10, -4 }, { 107172, 10, -4 }, { 156579, 10, -4 }, { 148608, 10, -4 }, { 124058, 10, -4 }, { 120073, 10, -4 }, { 161254, 10, -4 }, { 0, 10, 0 }, { 180695, 10, -4 }, { 18468, 10, -3 }, { 176454, 10, -4 }, { 172469, 10, -4 }, { 167794, 10, -4 }, { 163808, 10, -4 }, { 189355, 10, -4 }, { 19334, 10, -3 }, { 156579, 10, -4 }, { 148608, 10, -4 }, { 112583, 10, -4 }, { 139948, 10, -4 }, { 147919, 10, -4 }, { 157269, 10, -4 }, { 165239, 10, -4 }, { 175284, 10, -4 }, { 139258, 10, -4 }, { 131288, 10, -4 }, { 185114, 10, -4 }, { 181129, 10, -4 }, { 173899, 10, -4 }, { 165929, 10, -4 }, { 126613, 10, -4 }, { 198015, 10, -4 }, { 202001, 10, -4 }, { 174589, 10, -4 }, { 18256, 10, -3 }, { 193774, 10, -4 }, { 189789, 10, -4 }, { 19122, 10, -3 }, { 183249, 10, -4 }, { 207655, 10, -4 }, { 209925, 10, -4 }, { 201455, 10, -4 }, { 192795, 10, -4 }, { 201264, 10, -4 }, { 198995, 10, -4 } }, y { { 0, 10, 0 }, { 1262, 10, -2 }, { 1062, 10, -2 }, { 1162, 10, -2 }, { 1212, 10, -2 }, { 1212, 10, -2 }, { 1262, 10, -2 }, { 1162, 10, -2 }, { 1212, 10, -2 }, { 12986, 10, -3 }, { 11254, 10, -3 }, { 1212, 10, -2 }, { 1112, 10, -2 }, { 1212, 10, -2 }, { 1262, 10, -2 }, { 1212, 10, -2 }, { 962, 10, -2 }, { 1262, 10, -2 }, { 912, 10, -2 }, { 1212, 10, -2 }, { 812, 10, -2 }, { 1212, 10, -2 }, { 762, 10, -2 }, { 1262, 10, -2 }, { 662, 10, -2 }, { 1162, 10, -2 }, { 1212, 10, -2 }, { 612, 10, -2 }, { 512, 10, -2 }, { 1262, 10, -2 }, { 462, 10, -2 }, { 1212, 10, -2 }, { 1412, 10, -2 }, { 1512, 10, -2 }, { 1362, 10, -2 }, { 1562, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 312, 10, -2 }, { 312, 10, -2 }, { 1262, 10, -2 }, { 362, 10, -2 }, { 1662, 10, -2 }, { 362, 10, -2 }, { 312, 10, -2 }, { 1712, 10, -2 }, { 312, 10, -2 }, { 1812, 10, -2 }, { 362, 10, -2 }, { 1862, 10, -2 }, { 312, 10, -2 }, { 130949, 10, -4 }, { 130949, 10, -4 }, { 111451, 10, -4 }, { 111451, 10, -4 }, { 1181, 10, -2 }, { 13296, 10, -3 }, { 13523, 10, -3 }, { 12676, 10, -3 }, { 10944, 10, -3 }, { 10717, 10, -3 }, { 11564, 10, -3 }, { 125949, 10, -4 }, { 125949, 10, -4 }, { 112277, 10, -4 }, { 105374, 10, -4 }, { 116451, 10, -4 }, { 116451, 10, -4 }, { 130949, 10, -4 }, { 130949, 10, -4 }, { 116451, 10, -4 }, { 116451, 10, -4 }, { 97277, 10, -4 }, { 90374, 10, -4 }, { 130949, 10, -4 }, { 130949, 10, -4 }, { 90123, 10, -4 }, { 97026, 10, -4 }, { 125949, 10, -4 }, { 125949, 10, -4 }, { 82277, 10, -4 }, { 75374, 10, -4 }, { 116451, 10, -4 }, { 116451, 10, -4 }, { 75123, 10, -4 }, { 82026, 10, -4 }, { 130949, 10, -4 }, { 130949, 10, -4 }, { 67277, 10, -4 }, { 60374, 10, -4 }, { 116451, 10, -4 }, { 116451, 10, -4 }, { 111451, 10, -4 }, { 111451, 10, -4 }, { 60123, 10, -4 }, { 67026, 10, -4 }, { 52277, 10, -4 }, { 45374, 10, -4 }, { 130949, 10, -4 }, { 130949, 10, -4 }, { 45123, 10, -4 }, { 52026, 10, -4 }, { 115, 10, -1 }, { 1181, 10, -2 }, { 135374, 10, -4 }, { 142277, 10, -4 }, { 157026, 10, -4 }, { 150123, 10, -4 }, { 142026, 10, -4 }, { 135123, 10, -4 }, { 150374, 10, -4 }, { 157277, 10, -4 }, { 4095, 10, -3 }, { 4095, 10, -3 }, { 331, 10, -2 }, { 2645, 10, -3 }, { 2645, 10, -3 }, { 2645, 10, -3 }, { 2645, 10, -3 }, { 1231, 10, -2 }, { 4095, 10, -3 }, { 4095, 10, -3 }, { 172026, 10, -4 }, { 165123, 10, -4 }, { 4095, 10, -3 }, { 4095, 10, -3 }, { 25, 10, -1 }, { 165374, 10, -4 }, { 172277, 10, -4 }, { 2645, 10, -3 }, { 2645, 10, -3 }, { 187026, 10, -4 }, { 180123, 10, -4 }, { 4095, 10, -3 }, { 4095, 10, -3 }, { 180831, 10, -4 }, { 1893, 10, -2 }, { 191569, 10, -4 }, { 25831, 10, -4 }, { 281, 10, -2 }, { 36569, 10, -4 } }, style { annotation { wavy }, aid1 { 9 }, aid2 { 7 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 695, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 42 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07E38000010000000000000000000000000000000000000 00000000000000000000001E00000800000814E180060200030006008000204200000000002000 000808000800080310020001000700000680009B000380C0A00000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-(2-hydroxyethoxy)eth yl]-dimethyl-ammonium;bromide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-(2-hydroxyethoxy)eth yl]-dimethylammonium;bromide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-(2-hydroxyeth oxy)ethyl]-dimethylazanium;bromide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-(2-hydroxyethoxy)eth yl]-dimethylazanium;bromide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-(2-hydroxyethyloxy)e thyl]-dimethyl-azanium;bromide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-(2-hydroxyethoxy)eth yl]-dimethyl-ammonium;bromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C45H90NO4.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27 -29-31-33-35-39-49-44-45(43-46(3,4)37-41-48-42-38-47)50-40-36-34-32-30-28-26-2 4-22-20-18-16-14-12-10-8-6-2;/h19-22,45,47H,5-18,23-44H2,1-4H3;1H/q+1;/p-1/b21 -19-,22-20-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LEDMGTLFDXTCGY-JDVCJPALSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "787.60532" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C45H90BrNO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "789.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC=CCCCCCCCCOCC(C[N+](C)(C)CCOCCO)OCCCCCCCCC=CCCCCC CCC.[Br-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCOCCO)OCCCCCCCC/C=C\C CCCCCCC.[Br-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 479, 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 "787.60532" } }, count { heavy-atom 51, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }