PC-Compounds ::= { { id { id cid 31356 }, 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 }, element { br, br, br, br, br, br, p, o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 7, 8, 9, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 15, 16, 17, 18, 19, 20, 8, 9, 10, 11, 12, 13, 14, 15, 21, 22, 16, 23, 24, 17, 25, 26, 18, 27, 19, 28, 20, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, 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 } }, stereo { tetrahedral { center 15, above 1, top 12, bottom 18, below 27, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 19, below 28, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 14, bottom 20, below 29, parity any, type tetrahedral } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 89282, 10, -4 }, { 48301, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 58301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 58301, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 68051, 10, -4 }, { 68051, 10, -4 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 55201, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 68051, 10, -4 }, { 68051, 10, -4 } }, y { { -29151, 10, -4 }, { 849, 10, -4 }, { 1183, 10, -3 }, { -19151, 10, -4 }, { -9151, 10, -4 }, { 29151, 10, -4 }, { -14151, 10, -4 }, { -19151, 10, -4 }, { -9151, 10, -4 }, { -549, 10, -3 }, { -22811, 10, -4 }, { -14151, 10, -4 }, { -14151, 10, -4 }, { 317, 10, -3 }, { -19151, 10, -4 }, { -9151, 10, -4 }, { 1183, 10, -3 }, { -14151, 10, -4 }, { -14151, 10, -4 }, { 2049, 10, -3 }, { -9401, 10, -4 }, { -9401, 10, -4 }, { -189, 10, -2 }, { -189, 10, -2 }, { -815, 10, -4 }, { 7155, 10, -4 }, { -22251, 10, -4 }, { -6051, 10, -4 }, { 172, 10, -2 }, { -9401, 10, -4 }, { -9401, 10, -4 }, { -189, 10, -2 }, { -189, 10, -2 }, { 16505, 10, -4 }, { 24476, 10, -4 } }, style { annotation { wavy, wavy, wavy }, aid1 { 15, 16, 17 }, aid2 { 1, 2, 3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 255, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 12 }, { 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 "2021.10.14" }, value binary '00000371C0703802001C000000000000000000000000000000000000 00000000000000000000001A0040002001C800A080020000000001100040000000800000000000 000000000000200000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tris(2,3-dibromopropyl) phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "phosphoric acid tris(2,3-dibromopropyl) ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tris(2,3-dibromopropyl) phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tris(2,3-dibromopropyl) phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tris[2,3-bis(bromanyl)propyl] phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "phosphoric acid tris(2,3-dibromopropyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11) 19-6-9(15)3-12/h7-9H,1-6H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PQYJRMFWJJONBO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "697.57467" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H15Br6O4P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "697.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 448, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "691.58082" } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }