PC-Compounds ::= { { id { id cid 12901 }, 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 }, element { s, s, p, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 3, 13, 3, 6, 7, 11, 12, 18, 19, 11, 12, 13, 10, 11, 14, 12, 15, 20, 21, 16, 22, 17, 23, 17, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 67619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 87619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 68958, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 87249, 10, -4 }, { 95719, 10, -4 }, { 97988, 10, -4 }, { 65858, 10, -4 }, { 63589, 10, -4 }, { 72058, 10, -4 } }, y { { -5606, 10, -4 }, { 4394, 10, -4 }, { -5606, 10, -4 }, { 20606, 10, -4 }, { -14499, 10, -4 }, { -5606, 10, -4 }, { -15606, 10, -4 }, { 3054, 10, -4 }, { 8054, 10, -4 }, { -1946, 10, -4 }, { 11101, 10, -4 }, { -4993, 10, -4 }, { 3054, 10, -4 }, { 13054, 10, -4 }, { -6946, 10, -4 }, { 8054, 10, -4 }, { -1946, 10, -4 }, { -14267, 10, -4 }, { -20606, 10, -4 }, { 5174, 10, -4 }, { 916, 10, -3 }, { 19254, 10, -4 }, { -13146, 10, -4 }, { 11154, 10, -4 }, { -5046, 10, -4 }, { -17367, 10, -4 }, { -19636, 10, -4 }, { -11167, 10, -4 }, { -15237, 10, -4 }, { -23706, 10, -4 }, { -25976, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 14, 15, 16 }, aid2 { 10, 14, 15, 16, 17, 17 } } } } } }, 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 { 399, 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 6 }, { 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 5 }, { 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 '00000371C07238026000000000000000000000000001600000003000 00000000000058010000001E04000020000C00819806B200830001108802215210008200002400 000888010804C80820328095118421086086208889871D88808E80000000001000000000000000 200000000000000000'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 "2-(dimethoxyphosphinothioylsulfanylmethyl)isoindoline-1,3- dione" }, { 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 "2-[(dimethoxyphosphinothioylthio)methyl]isoindole-1,3-dione" }, { 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 "2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-di one" }, { 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 "2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-di one" }, { 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 "2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-di one" }, { 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 "2-[(dimethoxythiophosphorylthio)methyl]isoindoline-1,3-qui none" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3 -4-6-9(8)11(12)14/h3-6H,7H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LMNZTLDVJIUSHT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 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 "316.99453721" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H12NO4PS2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 113, 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 "316.99453721" } }, count { heavy-atom 19, 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 } } }