PC-Compounds ::= { { id { id cid 72200981 }, 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 }, 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, 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 5, value -1 }, { aid 6, value -1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 5, 6, 7, 24, 14, 16, 20, 23, 9, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 45, 18, 19, 18, 20, 21, 46, 22, 49, 47, 48, 22, 50, 51, 24, 25, 26, 27, 52, 28, 53, 28, 54 }, order { 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, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 167224, 10, -4 }, { 149904, 10, -4 }, { 89282, 10, -4 }, { 132583, 10, -4 }, { 149904, 10, -4 }, { 159904, 10, -4 }, { 139904, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 141244, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 158564, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 106603, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 92573, 10, -4 }, { 120632, 10, -4 }, { 106603, 10, -4 }, { 135874, 10, -4 }, { 163933, 10, -4 }, { 149904, 10, -4 } }, y { { -2, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 0, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -15, 10, -1 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 369, 10, -4 }, { -81, 10, -2 }, { -10369, 10, -4 }, { -112, 10, -2 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 131, 10, -2 }, { 131, 10, -2 }, { 212, 10, -2 }, { -181, 10, -2 }, { -19, 10, -2 }, { -262, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 17, 19, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 18, 19, 18, 21, 22, 22, 24, 25, 26, 27, 28, 28 } } } } } }, charge -2, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 46, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07838020010000000000000000000000000000000003060 00000000000000014000001A0840002001AC04A098023206800004108042204200800208002020 040888000608A80C262284311A823820A4C01108AA17C0C0B00E00100100000000000020020000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]-dioxido-oxo-la mbda5-phosphane" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]-dioxido-oxopho sphorane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]-dioxido-oxo-&l ambda;5-phosphane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]-dioxido-oxo-la mbda5-phosphane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-bromanyl-2-[(3-octoxyphenyl)methoxy]phenyl]-bis(oxidani dyl)-oxidanylidene-lambda5-phosphane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-bromo-2-(3-octoxybenzyl)oxy-phenyl]-keto-dioxido-phosph orane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H28BrO5P/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14- 19)16-27-20-12-11-18(22)15-21(20)28(23,24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H2, 23,24,25)/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XTZIHTNEICPHNT-UHFFFAOYSA-L" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 53, 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 "468.07012" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H26BrO5P-2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "469.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCOC1=CC=CC(=C1)COC2=C(C=C(C=C2)Br)P(=O)([O-])[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCOC1=CC=CC(=C1)COC2=C(C=C(C=C2)Br)P(=O)([O-])[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 816, 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 "468.07012" } }, count { heavy-atom 28, 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 } } }