PC-Compounds ::= { { id { id cid 19014166 }, 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 }, 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 }, charge { { aid 6, value -1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 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, 28, 28, 29, 30, 30, 31, 31, 31, 32, 33, 33, 34, 34, 35, 36, 36 }, aid2 { 36, 4, 5, 6, 7, 22, 24, 27, 30, 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, 29, 72, 73, 32, 33, 32, 34, 36, 74, 35, 75, 35, 76, 77, 78, 79 }, 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, 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 }, conformers { { x { { 141244, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 110263, 10, -4 }, { 120263, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 141244, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 137953, 10, -4 }, { 109893, 10, -4 }, { 123923, 10, -4 }, { 109893, 10, -4 }, { 143364, 10, -4 }, { 147349, 10, -4 } }, y { { 1, 10, 1 }, { 55, 10, -1 }, { 2, 10, 0 }, { 5, 10, 0 }, { 6, 10, 0 }, { 6366, 10, -3 }, { 4634, 10, -3 }, { -4, 10, 0 }, { -5, 10, 0 }, { -35, 10, -1 }, { -55, 10, -1 }, { -25, 10, -1 }, { -65, 10, -1 }, { -2, 10, 0 }, { -7, 10, 0 }, { -1, 10, 0 }, { -8, 10, 0 }, { -5, 10, -1 }, { -85, 10, -1 }, { 5, 10, -1 }, { -95, 10, -1 }, { 1, 10, 0 }, { -1, 10, 1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 7, 10, 0 }, { 85, 10, -1 }, { 75, 10, -1 }, { 75, 10, -1 }, { 9, 10, 0 }, { 85, 10, -1 }, { 9, 10, 0 }, { -34174, 10, -4 }, { -41077, 10, -4 }, { -55826, 10, -4 }, { -48923, 10, -4 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -49174, 10, -4 }, { -56077, 10, -4 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -70826, 10, -4 }, { -63923, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -64174, 10, -4 }, { -71077, 10, -4 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -85826, 10, -4 }, { -78923, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { -79174, 10, -4 }, { -86077, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -100826, 10, -4 }, { -93923, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { -94631, 10, -4 }, { -1031, 10, -2 }, { -105369, 10, -4 }, { 381, 10, -2 }, { 138, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 719, 10, -2 }, { 719, 10, -2 }, { 962, 10, -2 }, { 881, 10, -2 }, { 84174, 10, -4 }, { 91077, 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 -1, 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 { 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 0 }, { 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 00000000000000014000001A00400020014C04A098023206800005108042204200800208002020 000888000608A80C272284311A823820A5C01508A81780E0BC0E00000108000000000000021000 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] (3-hexadecoxyphenyl) 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] (3-hexadecoxyphenyl) 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] (3-hexadecoxyphenyl) 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] (3-hexadecoxyphenyl) 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] (3-hexadecoxyphenyl) 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] (3-cetyloxyphenyl) 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- 22-33-27-19-17-21-29(24-27)35-36(31,32)34-28-20-16-18-26(23-28)25-30/h16-21,23 -24H,2-15,22,25H2,1H3,(H,31,32)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QRVQHUIMDCDFNW-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 108, 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 "581.20315" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H43BrO5P-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "582.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCOC1=CC(=CC=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(=CC=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 { 678, 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 "581.20315" } }, 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 } } }