PC-Compounds ::= { { id { id cid 3286 }, 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 }, element { s, s, s, s, p, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 5, 11, 6, 11, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 20, 21, 16, 22, 23, 17, 24, 25, 18, 26, 27, 19, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, 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 } }, 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 }, conformers { { x { { 71962, 10, -4 }, { 54641, 10, -4 }, { 75622, 10, -4 }, { 50981, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 85622, 10, -4 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 85622, 10, -4 }, { 2, 10, 0 }, { 40981, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 75872, 10, -4 }, { 75872, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 5073, 10, -3 }, { 5073, 10, -3 }, { 103503, 10, -4 }, { 111972, 10, -4 }, { 109703, 10, -4 }, { 90991, 10, -4 }, { 88722, 10, -4 }, { 80252, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 4635, 10, -3 }, { 37881, 10, -4 }, { 35611, 10, -4 } }, y { { -366, 10, -3 }, { -366, 10, -3 }, { -1732, 10, -3 }, { -1732, 10, -3 }, { -866, 10, -3 }, { -866, 10, -3 }, { -1366, 10, -3 }, { -0, 10, 0 }, { -1366, 10, -3 }, { 0, 10, 0 }, { -866, 10, -3 }, { -866, 10, -3 }, { 866, 10, -3 }, { -866, 10, -3 }, { 866, 10, -3 }, { -1366, 10, -3 }, { 1732, 10, -3 }, { -1366, 10, -3 }, { 1732, 10, -3 }, { -1341, 10, -3 }, { -1341, 10, -3 }, { -3911, 10, -4 }, { -3911, 10, -4 }, { 12646, 10, -4 }, { 4675, 10, -4 }, { -3911, 10, -4 }, { -3911, 10, -4 }, { 4675, 10, -4 }, { 12646, 10, -4 }, { -1903, 10, -3 }, { -1676, 10, -3 }, { -8291, 10, -4 }, { 1422, 10, -3 }, { 2269, 10, -3 }, { 2042, 10, -3 }, { -8291, 10, -4 }, { -1676, 10, -3 }, { -1903, 10, -3 }, { 2042, 10, -3 }, { 2269, 10, -3 }, { 1422, 10, -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 { 279, 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 8 }, { 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 '00000371E07038037000000000000000000000000000000000000000 00000000000000000000001A04000020000000A080028200000001100000000000000000000000 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 "diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-thi oxo-lambda5-phosphane" }, { 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 "[(diethoxyphosphinothioylthio)methylthio]-diethoxy-sulfany lidenephosphorane" }, { 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 "diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sul fanylidene-λ5-phosphane" }, { 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 "diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sul fanylidene-lambda5-phosphane" }, { 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 "diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sul fanylidene-lambda5-phosphane" }, { 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 "[(diethoxythiophosphorylthio)methylthio]-diethoxy-thioxo-p hosphorane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12 -7-3)13-8-4/h5-9H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RIZMRRKBZQXFOY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 51, 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 "383.98761787" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H22O4P2S4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "384.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOP(=S)(OCC)SCSP(=S)(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(=S)(OCC)SCSP(=S)(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 { 152, 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 "383.98761787" } }, 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 } } }