PC-Compounds ::= { { id { id cid 15719119 }, 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 }, element { br, p, 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, 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, 2, 2, 3, 3, 4, 5, 6, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 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, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 31, 32, 33, 33, 34, 34, 35, 36, 36 }, aid2 { 36, 4, 5, 6, 7, 22, 24, 29, 30, 78, 9, 10, 37, 38, 11, 39, 40, 12, 41, 42, 13, 43, 44, 14, 45, 46, 15, 47, 48, 16, 49, 50, 17, 51, 52, 18, 53, 54, 19, 55, 56, 20, 57, 58, 21, 59, 60, 22, 61, 62, 23, 63, 64, 65, 66, 67, 68, 69, 25, 26, 27, 70, 28, 71, 29, 72, 29, 73, 32, 33, 32, 34, 36, 74, 35, 75, 35, 76, 77, 79, 80 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 123923, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 92942, 10, -4 }, { 102942, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 86742, 10, -4 }, { 126044, 10, -4 }, { 130029, 10, -4 } }, y { { 105, 10, -1 }, { 6, 10, 0 }, { 15, 10, -1 }, { 55, 10, -1 }, { 65, 10, -1 }, { 6866, 10, -3 }, { 5134, 10, -3 }, { -45, 10, -1 }, { -5, 10, 0 }, { -35, 10, -1 }, { -6, 10, 0 }, { -3, 10, 0 }, { -65, 10, -1 }, { -2, 10, 0 }, { -75, 10, -1 }, { -15, 10, -1 }, { -8, 10, 0 }, { -5, 10, -1 }, { -9, 10, 0 }, { -0, 10, 0 }, { -95, 10, -1 }, { 1, 10, 0 }, { -105, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 45, 10, -1 }, { 75, 10, -1 }, { 9, 10, 0 }, { 8, 10, 0 }, { 8, 10, 0 }, { 95, 10, -1 }, { 9, 10, 0 }, { 95, 10, -1 }, { -50826, 10, -4 }, { -43923, 10, -4 }, { -44174, 10, -4 }, { -51077, 10, -4 }, { -29174, 10, -4 }, { -36077, 10, -4 }, { -65826, 10, -4 }, { -58923, 10, -4 }, { -35826, 10, -4 }, { -28923, 10, -4 }, { -59174, 10, -4 }, { -66077, 10, -4 }, { -14174, 10, -4 }, { -21077, 10, -4 }, { -80826, 10, -4 }, { -73923, 10, -4 }, { -20826, 10, -4 }, { -13923, 10, -4 }, { -74174, 10, -4 }, { -81077, 10, -4 }, { 826, 10, -4 }, { -6077, 10, -4 }, { -95826, 10, -4 }, { -88923, 10, -4 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { -89174, 10, -4 }, { -96077, 10, -4 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { -105, 10, -1 }, { -1112, 10, -2 }, { -105, 10, -1 }, { 269, 10, -2 }, { 269, 10, -2 }, { 431, 10, -2 }, { 431, 10, -2 }, { 769, 10, -2 }, { 769, 10, -2 }, { 1012, 10, -2 }, { 931, 10, -2 }, { 6866, 10, -3 }, { 89174, 10, -4 }, { 96077, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 24, 25, 26, 27, 28, 30, 30, 31, 31, 33, 34 }, aid2 { 25, 26, 27, 28, 29, 29, 32, 33, 32, 34, 35, 35 } } } } } }, 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 { 57, 10, 1 } }, { 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 21 }, { 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 '00000371F07838020010000000000000000000000000000000003060 00000000000000014000001A00400820014C04A098023206800005108042204200800208002020 000888000608A80C262284311A823820A4C01108A817C0C0B00E01000100000000000200020000 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 "[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) hydrogen phosphate" }, { 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 "[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) hydrogen phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(bromomethyl)phenyl] (4-cetyloxyphenyl) hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C29H44BrO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15- 23-33-27-19-21-28(22-20-27)34-36(31,32)35-29-18-16-17-26(24-29)25-30/h16-22,24 H,2-15,23,25H2,1H3,(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WRVMMIBPQWMKOI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 109, 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 "582.21097" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H44BrO5P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "583.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC(=C2)CBr" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC(=C2)CBr" }, { 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 { 65, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "582.21097" } }, count { heavy-atom 36, 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 } } }