PC-Compounds ::= { { id { id cid 9477 }, 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 }, element { cl, cl, cl, s, p, o, o, 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, 2, 3, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16 }, aid2 { 12, 15, 17, 5, 6, 7, 8, 10, 11, 9, 18, 19, 20, 21, 22, 12, 13, 14, 23, 24, 16, 15, 25, 26, 27, 28, 17, 17, 29 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 8, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 40981, 10, -4 }, { 30981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 46807, 10, -4 }, { 39904, 10, -4 }, { 30981, 10, -4 }, { 24781, 10, -4 }, { 30981, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 5135, 10, -3 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 23291, 10, -4 } }, y { { -25, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { 384, 10, -3 }, { 125, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 2116, 10, -3 }, { 2116, 10, -3 }, { -25, 10, -2 }, { 275, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { 23281, 10, -4 }, { 27266, 10, -4 }, { 2736, 10, -3 }, { 2116, 10, -3 }, { 1496, 10, -3 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { -44, 10, -2 }, { 27131, 10, -4 }, { 356, 10, -2 }, { 37869, 10, -4 }, { -206, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 10, 10, 12, 13, 15, 16 }, aid2 { 8, 12, 13, 16, 15, 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 { 293, 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 3 }, { 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 '00000371C07030024600000000000000000000000000000000003000 00000000000000010000001A0A000020000806A890223206800001108000204200000200002025 40008A40060B8808262281121280300024C0110888078040000000201001008008040040200201 001008000000000000'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 "ethoxy-ethyl-thioxo-(2,4,5-trichlorophenoxy)-lambda5-phosp hane" }, { 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 "ethoxy-ethyl-sulfanylidene-(2,4,5-trichlorophenoxy)phospho rane" }, { 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 "ethoxy-ethyl-sulfanylidene-(2,4,5-trichlorophenoxy)-&lambd a;5-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 "ethoxy-ethyl-sulfanylidene-(2,4,5-trichlorophenoxy)-lambda 5-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 "ethoxy-ethyl-sulfanylidene-[2,4,5-tris(chloranyl)phenoxy]- 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 "ethoxy-ethyl-thioxo-(2,4,5-trichlorophenoxy)phosphorane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11 )5-9(10)13/h5-6H,3-4H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ANIAQSUBRGXWLS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 52, 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 "331.936121" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H12Cl3O2PS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "333.6" }, { 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)(CC)OC1=CC(=C(C=C1Cl)Cl)Cl" }, { 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)(CC)OC1=CC(=C(C=C1Cl)Cl)Cl" }, { 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 { 506, 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 "331.936121" } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }