PC-Compounds ::= { { id { id cid 15719122 }, 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 }, 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, 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, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34 }, aid2 { 34, 4, 5, 6, 7, 20, 22, 23, 28, 70, 9, 10, 35, 36, 11, 37, 38, 12, 39, 40, 13, 41, 42, 14, 43, 44, 15, 45, 46, 16, 47, 48, 17, 49, 50, 18, 51, 52, 19, 53, 54, 20, 55, 56, 21, 57, 58, 59, 60, 61, 62, 63, 23, 24, 25, 26, 64, 27, 65, 27, 66, 67, 29, 31, 30, 68, 32, 34, 33, 69, 33, 71, 72, 73, 74 }, 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, double, double, single, single, single, single, double, 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 }, conformers { { x { { 193205, 10, -4 }, { 167224, 10, -4 }, { 141244, 10, -4 }, { 158564, 10, -4 }, { 175885, 10, -4 }, { 162224, 10, -4 }, { 172224, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 2866, 10, -3 }, { 132583, 10, -4 }, { 2, 10, 0 }, { 149904, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 167224, 10, -4 }, { 158564, 10, -4 }, { 167224, 10, -4 }, { 175885, 10, -4 }, { 184545, 10, -4 }, { 184545, 10, -4 }, { 167224, 10, -4 }, { 175885, 10, -4 }, { 167224, 10, -4 }, { 193205, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 144534, 10, -4 }, { 172594, 10, -4 }, { 158564, 10, -4 }, { 172594, 10, -4 }, { 189914, 10, -4 }, { 161855, 10, -4 }, { 156024, 10, -4 }, { 175885, 10, -4 }, { 161855, 10, -4 }, { 195326, 10, -4 }, { 199311, 10, -4 } }, y { { 4, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { 0, 10, 0 }, { 366, 10, -3 }, { -1366, 10, -3 }, { -25, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -14631, 10, -4 }, { -169, 10, -2 }, { -25369, 10, -4 }, { -381, 10, -2 }, { -219, 10, -2 }, { -462, 10, -2 }, { -381, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 }, { 366, 10, -3 }, { 362, 10, -2 }, { 281, 10, -2 }, { 24174, 10, -4 }, { 31077, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 22, 23, 24, 25, 26, 28, 28, 29, 30, 31, 32 }, aid2 { 23, 24, 25, 26, 27, 27, 29, 31, 30, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 549, 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 19 }, { 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 000888000688A80D262284311A823822A4C0110AA81780C0B00E00000100000040000000020000 008000000000000000'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] (2-tetradecoxyphenyl) 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] (2-tetradecoxyphenyl) 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] (2-tetradecoxyphenyl) 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] (2-tetradecoxyphenyl) 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] (2-tetradecoxyphenyl) 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] (2-myristyloxyphenyl) 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/C27H40BrO5P/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-31- 26-19-13-14-20-27(26)33-34(29,30)32-25-18-16-17-24(22-25)23-28/h13-14,16-20,22 H,2-12,15,21,23H2,1H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WVNIXNCVVGCRSQ-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 { 98, 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 "554.17967" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H40BrO5P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "555.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCOC1=CC=CC=C1OP(=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 "CCCCCCCCCCCCCCOC1=CC=CC=C1OP(=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 "554.17967" } }, count { heavy-atom 34, 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 } } }