PC-Compounds ::= { { id { id cid 53496906 }, 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 }, element { br, cl, cl, p, o, o, o, o, 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 }, isotope { { aid 21, value 2 }, { aid 22, value 2 }, { aid 23, value 2 }, { aid 24, value 2 }, { aid 26, value 2 }, { aid 27, value 2 }, { aid 28, value 2 }, { aid 29, value 2 }, { aid 30, value 2 }, { aid 31, value 2 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 6, 7, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20 }, aid2 { 20, 13, 19, 5, 6, 7, 8, 10, 11, 12, 10, 13, 14, 20, 15, 21, 22, 16, 23, 24, 17, 18, 25, 26, 27, 28, 29, 30, 31, 19, 32, 19, 33, 34 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 9, right 20, rtop 34, rbottom 1, parity opposite, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 60981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 65981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 51541, 10, -4 }, { 57741, 10, -4 }, { 6635, 10, -3 }, { 55611, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 66401, 10, -4 }, { 69081, 10, -4 }, { 7135, 10, -3 }, { 60611, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 2866, 10, -3 } }, y { { -185, 10, -4 }, { -10185, 10, -4 }, { -40185, 10, -4 }, { 14815, 10, -4 }, { 4815, 10, -4 }, { 24815, 10, -4 }, { 14815, 10, -4 }, { 14815, 10, -4 }, { -10185, 10, -4 }, { -185, 10, -4 }, { 29815, 10, -4 }, { 6155, 10, -4 }, { -15185, 10, -4 }, { -15185, 10, -4 }, { 34815, 10, -4 }, { -2505, 10, -4 }, { -25185, 10, -4 }, { -25185, 10, -4 }, { -30185, 10, -4 }, { 4815, 10, -4 }, { 35185, 10, -4 }, { 24446, 10, -4 }, { 9255, 10, -4 }, { 3055, 10, -4 }, { -12085, 10, -4 }, { 37915, 10, -4 }, { 40185, 10, -4 }, { 29446, 10, -4 }, { -7875, 10, -4 }, { 595, 10, -4 }, { -5605, 10, -4 }, { -28285, 10, -4 }, { -28285, 10, -4 }, { 11015, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 13, 14, 17, 18 }, aid2 { 13, 14, 17, 18, 19, 19 } } } } } }, 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 { 371, 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 4 }, { 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 7 }, { 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 '00000371C07038020610000000000000000000000000000000003000 00000000000000010000001A02400020014C06A098223200800001108042204200800200002005 00088800000A8808262281131080300024C00108880780C0200E04000000008100000800000001 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(E)-2-bromo-1-(2,4-dichlorophenyl)vinyl] bis(1,1,2,2,2-pentadeuterioethyl) 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 "phosphoric acid [(E)-2-bromo-1-(2,4-dichlorophenyl)ethenyl] bis(1,1,2,2,2-pentadeuterioethyl) ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(E)-2-bromo-1-(2,4-dichlorophenyl)ethenyl] bis(1,1,2,2,2-pentadeuterioethyl) phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(E)-2-bromo-1-(2,4-dichlorophenyl)ethenyl] bis(1,1,2,2,2-pentadeuterioethyl) phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(E)-2-bromanyl-1-(2,4-dichlorophenyl)ethenyl] bis(1,1,2,2,2-pentadeuterioethyl) phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "phosphoric acid [(E)-2-bromo-1-(2,4-dichlorophenyl)vinyl] bis(1,1,2,2,2-pentadeuterioethyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H14BrCl2O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10 -6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+/i1D3,2D3,3D2,4D2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ORDKAVSHIKNMAN-MKROIWPFSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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 "411.98178" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H14BrCl2O4P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.08" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOP(=O)(OCC)OC(=CBr)C1=C(C=C(C=C1)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[2H]C([2H])([2H])C([2H])([2H])OP(=O)(O/C(=C/Br)/C1=C(C=C(C =C1)Cl)Cl)OC([2H])([2H])C([2H])([2H])[2H]" }, { 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 { 448, 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 "411.98178" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 10, covalent-unit 1, tautomers -1 } } }