PC-Compounds ::= { { id { id cid 12960 }, 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 }, element { p, p, p, p, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 8, 9, 10, 11, 12, 13, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 5, 6, 8, 14, 5, 7, 9, 15, 6, 10, 11, 16, 7, 12, 13, 17, 18, 19, 20, 21, 22, 23, 24, 30, 31, 25, 32, 33, 26, 34, 35, 27, 36, 37, 28, 38, 39, 29, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, double, single, single, single, double, single, single, single, double, 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 } }, stereo { tetrahedral { center 1, above 5, top 6, bottom 8, below 14, parity any, type tetrahedral }, tetrahedral { center 2, above 5, top 7, bottom 9, below 15, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 58301, 10, -4 }, { 85622, 10, -4 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 106603, 10, -4 }, { 102942, 10, -4 }, { 68301, 10, -4 }, { 75622, 10, -4 }, { 50981, 10, -4 }, { 92942, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 58301, 10, -4 }, { 85622, 10, -4 }, { 2, 10, 0 }, { 40981, 10, -4 }, { 123923, 10, -4 }, { 102942, 10, -4 }, { 68051, 10, -4 }, { 68051, 10, -4 }, { 75872, 10, -4 }, { 75872, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 5073, 10, -3 }, { 5073, 10, -3 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 93193, 10, -4 }, { 93193, 10, -4 }, { 63671, 10, -4 }, { 55201, 10, -4 }, { 52932, 10, -4 }, { 90991, 10, -4 }, { 88722, 10, -4 }, { 80252, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 35611, 10, -4 }, { 37881, 10, -4 }, { 4635, 10, -3 }, { 127023, 10, -4 }, { 129292, 10, -4 }, { 120823, 10, -4 }, { 97573, 10, -4 }, { 106042, 10, -4 }, { 108312, 10, -4 } }, y { { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -0, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 866, 10, -3 }, { 866, 10, -3 }, { 5, 10, -1 }, { -866, 10, -3 }, { 5, 10, -1 }, { -866, 10, -3 }, { -866, 10, -3 }, { -866, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { -0, 10, 0 }, { -1732, 10, -3 }, { -0, 10, 0 }, { -1732, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 5, 10, -1 }, { -25981, 10, -4 }, { 5, 10, -1 }, { -25981, 10, -4 }, { 13335, 10, -4 }, { 21306, 10, -4 }, { 21306, 10, -4 }, { 13335, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { -21306, 10, -4 }, { -13335, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { -13335, 10, -4 }, { -21306, 10, -4 }, { 29081, 10, -4 }, { 3135, 10, -3 }, { 22881, 10, -4 }, { 22881, 10, -4 }, { 3135, 10, -3 }, { 29081, 10, -4 }, { 10369, 10, -4 }, { 81, 10, -2 }, { -369, 10, -4 }, { -22881, 10, -4 }, { -3135, 10, -3 }, { -29081, 10, -4 }, { -369, 10, -4 }, { 81, 10, -2 }, { 10369, 10, -4 }, { -29081, 10, -4 }, { -3135, 10, -3 }, { -22881, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 1, 2 }, aid2 { 8, 9 } } } } } }, 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 { 58, 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 "2021.10.14" }, value ival 13 }, { 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 18 }, { 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 '00000371E0703C038000000000000000000000000000000000000000 00000000000000000000001A00000020000000A080020200000001100040000000800000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 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 "diethoxyphosphoryl [diethoxyphosphoryloxy(ethoxy)phosphoryl] ethyl 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 diethoxyphosphoryl [diethoxyphosphoryloxy(ethoxy)phosphoryl] ethyl 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 "diethoxyphosphoryl [diethoxyphosphoryloxy(ethoxy)phosphoryl] ethyl 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 "diethoxyphosphoryl [diethoxyphosphoryloxy(ethoxy)phosphoryl] ethyl 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 "diethoxyphosphoryl [diethoxyphosphoryloxy(ethoxy)phosphoryl] ethyl 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 diethoxyphosphoryl [diethoxyphosphoryloxy(ethoxy)phosphoryl] ethyl 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/C12H30O13P4/c1-7-17-26(13,18-8-2)23-28(15,21-11-5 )25-29(16,22-12-6)24-27(14,19-9-3)20-10-4/h7-12H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DAJYZXUXDOSMCG-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 { 0, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "506.06368900" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H30O13P4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "506.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OCC" }, { 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 { 151, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "506.06368900" } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }