PC-Compounds ::= { { id { id cid 19014140 }, 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 }, 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, 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, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32 }, aid2 { 32, 4, 5, 6, 7, 18, 20, 23, 26, 9, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 14, 41, 42, 15, 43, 44, 16, 45, 46, 17, 47, 48, 18, 49, 50, 19, 51, 52, 53, 54, 55, 56, 57, 21, 22, 23, 58, 24, 59, 25, 25, 60, 61, 28, 29, 28, 30, 32, 62, 31, 63, 31, 64, 65, 66, 67 }, 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, 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 }, conformers { { x { { 123923, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 92942, 10, -4 }, { 102942, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 126044, 10, -4 }, { 130029, 10, -4 } }, y { { 85, 10, -1 }, { 4, 10, 0 }, { 5, 10, -1 }, { 35, 10, -1 }, { 45, 10, -1 }, { 4866, 10, -3 }, { 3134, 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 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 55, 10, -1 }, { 7, 10, 0 }, { 6, 10, 0 }, { 6, 10, 0 }, { 75, 10, -1 }, { 7, 10, 0 }, { 75, 10, -1 }, { -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 }, { -79631, 10, -4 }, { -881, 10, -2 }, { -90369, 10, -4 }, { 231, 10, -2 }, { -12, 10, -2 }, { 69, 10, -2 }, { 231, 10, -2 }, { 569, 10, -2 }, { 569, 10, -2 }, { 812, 10, -2 }, { 731, 10, -2 }, { 69174, 10, -4 }, { 76077, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 21, 22, 23, 24, 26, 26, 27, 27, 29, 30 }, aid2 { 21, 22, 23, 24, 25, 25, 28, 29, 28, 30, 31, 31 } } } } } }, 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 { 512, 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 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 17 }, { 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-dodecoxyphenyl) 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-dodecoxyphenyl) 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-dodecoxyphenyl) 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-dodecoxyphenyl) 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-dodecoxyphenyl) 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-lauryloxyphenyl) 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/C25H36BrO5P/c1-2-3-4-5-6-7-8-9-10-11-18-29-23-15- 13-17-25(20-23)31-32(27,28)30-24-16-12-14-22(19-24)21-26/h12-17,19-20H,2-11,18 ,21H2,1H3,(H,27,28)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ROABNCQIYBIRGW-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 { 86, 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 "525.14055" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H35BrO5P-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "526.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCOC1=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 "CCCCCCCCCCCCOC1=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 "525.14055" } }, count { heavy-atom 32, 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 } } }