PC-Compounds ::= { { id { id cid 23181792 }, 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 }, element { cl, s, s, p, p, o, o, o, o, o, o, o, o, 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 }, charge { { aid 11, value -1 }, { aid 12, value -1 }, { aid 13, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 10, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 21, 4, 5, 6, 8, 9, 11, 12, 13, 17, 15, 23, 24, 25, 23, 15, 16, 19, 18, 21, 22, 18, 20, 28, 20, 29, 30, 23, 31, 32, 33, 26, 34, 35, 27, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 92682, 10, -4 }, { 36348, 10, -4 }, { 55001, 10, -4 }, { 31381, 10, -4 }, { 46341, 10, -4 }, { 40061, 10, -4 }, { 75362, 10, -4 }, { 22702, 10, -4 }, { 26414, 10, -4 }, { 92682, 10, -4 }, { 37681, 10, -4 }, { 41341, 10, -4 }, { 51341, 10, -4 }, { 66702, 10, -4 }, { 66702, 10, -4 }, { 75362, 10, -4 }, { 48702, 10, -4 }, { 57762, 10, -4 }, { 57762, 10, -4 }, { 48702, 10, -4 }, { 84022, 10, -4 }, { 75362, 10, -4 }, { 84022, 10, -4 }, { 14061, 10, -4 }, { 31448, 10, -4 }, { 5381, 10, -4 }, { 26481, 10, -4 }, { 57834, 10, -4 }, { 57834, 10, -4 }, { 43344, 10, -4 }, { 81562, 10, -4 }, { 75362, 10, -4 }, { 69162, 10, -4 }, { 10094, 10, -4 }, { 18064, 10, -4 }, { 36213, 10, -4 }, { 36182, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 211, 10, -2 }, { 23402, 10, -4 }, { 31863, 10, -4 } }, y { { 46656, 10, -4 }, { 40061, 10, -4 }, { 9667, 10, -3 }, { 31381, 10, -4 }, { 9167, 10, -3 }, { 26414, 10, -4 }, { 26656, 10, -4 }, { 36348, 10, -4 }, { 22702, 10, -4 }, { 26656, 10, -4 }, { 8667, 10, -3 }, { 100331, 10, -4 }, { 8301, 10, -3 }, { 41656, 10, -4 }, { 31656, 10, -4 }, { 46656, 10, -4 }, { 31448, 10, -4 }, { 26309, 10, -4 }, { 47003, 10, -4 }, { 41864, 10, -4 }, { 41656, 10, -4 }, { 56656, 10, -4 }, { 31656, 10, -4 }, { 31314, 10, -4 }, { 14061, 10, -4 }, { 36281, 10, -4 }, { 5381, 10, -4 }, { 2011, 10, -3 }, { 53202, 10, -4 }, { 44985, 10, -4 }, { 56656, 10, -4 }, { 62856, 10, -4 }, { 56656, 10, -4 }, { 2655, 10, -3 }, { 2658, 10, -3 }, { 10094, 10, -4 }, { 18064, 10, -4 }, { 41662, 10, -4 }, { 3936, 10, -3 }, { 309, 10, -2 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 14, 14, 14, 15, 16, 17, 17, 19, 21 }, aid2 { 15, 23, 15, 16, 19, 18, 21, 18, 20, 20, 23 } } } } } }, charge -3, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 553, 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 10 }, { 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 6 }, { 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 '00000371E0703C036400000000000000000000000000000000003040 00000000000000810000001A02000020000C06A09802320E80000510880220D208000208002020 000888000609C84C272284311A823A20A5C01508A90780E0AC0E20000008000800004000001000 100000000000000000'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-chloro-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-o ne;thiophosphate" }, { 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-chloro-7-diethoxyphosphinothioyloxy-4-methyl-1-benzopyra n-2-one;thiophosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-on e;thiophosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-on e;thiophosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-chloranyl-7-diethoxyphosphinothioyloxy-4-methyl-chromen- 2-one;thiophosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-chloro-7-diethoxythiophosphoryloxy-4-methyl-coumarin;thi ophosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H16ClO5PS.H3O3PS/c1-4-17-21(22,18-5-2)20-10-6- 7-11-9(3)13(15)14(16)19-12(11)8-10;1-4(2,3)5/h6-8H,4-5H2,1-3H3;(H3,1,2,3,5)/p-3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WNLZCIXQDXBRNA-UHFFFAOYSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "472.9450365" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H16ClO8P2S2-3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C.[O-]P(=S)([O -])[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C.[O-]P(=S)([O -])[O-]" }, { 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 { 187, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "472.9450365" } }, count { heavy-atom 27, 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 2, tautomers -1 } } }