PC-Compound ::= { id { id cid 29307 }, 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 }, element { s, p, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20 }, aid2 { 2, 3, 4, 5, 10, 12, 13, 7, 8, 10, 9, 11, 14, 15, 11, 21, 18, 22, 23, 19, 24, 25, 16, 26, 17, 27, 20, 34, 20, 35, 28, 29, 30, 31, 32, 33, 36 }, order { double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 26335, 10, -4 }, { 35471, 10, -4 }, { 39538, 10, -4 }, { 31403, 10, -4 }, { 44606, 10, -4 }, { 2057, 10, -3 }, { 2366, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3366, 10, -3 }, { 3675, 10, -3 }, { 37281, 10, -4 }, { 52696, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 33214, 10, -4 }, { 61832, 10, -4 }, { 2866, 10, -3 }, { 42647, 10, -4 }, { 41588, 10, -4 }, { 42421, 10, -4 }, { 48236, 10, -4 }, { 56163, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 38878, 10, -4 }, { 30692, 10, -4 }, { 2755, 10, -3 }, { 64354, 10, -4 }, { 67496, 10, -4 }, { 5931, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { 14059, 10, -4 }, { 18126, 10, -4 }, { 8991, 10, -4 }, { 27262, 10, -4 }, { 22194, 10, -4 }, { -861, 10, -3 }, { 901, 10, -4 }, { -14488, 10, -4 }, { -24488, 10, -4 }, { 901, 10, -4 }, { -861, 10, -3 }, { 35352, 10, -4 }, { 16316, 10, -4 }, { -29488, 10, -4 }, { -29488, 10, -4 }, { -39488, 10, -4 }, { -39488, 10, -4 }, { 44488, 10, -4 }, { 20383, 10, -4 }, { -44488, 10, -4 }, { -10526, 10, -4 }, { 30892, 10, -4 }, { 38819, 10, -4 }, { 12009, 10, -4 }, { 11176, 10, -4 }, { -26388, 10, -4 }, { -26388, 10, -4 }, { 47009, 10, -4 }, { 50152, 10, -4 }, { 41966, 10, -4 }, { 14719, 10, -4 }, { 22905, 10, -4 }, { 26047, 10, -4 }, { -42588, 10, -4 }, { -42588, 10, -4 }, { -50688, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 9, 9, 10, 14, 15, 16, 17 }, aid2 { 7, 8, 10, 11, 14, 15, 11, 16, 17, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 328, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E0723802400000000000000000000000000160000000300000 00000000000001C000001E00040020000C04A19A02328490100110A902A0724200820000242200 289821366CDA08273E8095928031C067E01D08C9C798C8A08E0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "diethoxy-(5-phenylisoxazol-3-yl)oxy-thioxo-$l^{5}-phosphane" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "diethoxy-[(5-phenyl-3-isoxazolyl)oxy]-sulfanylidenephosphora ne" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-$l^{5 }-phosphane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-$l^{5 }-phosphane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "diethoxy-(5-phenylisoxazol-3-yl)oxy-thioxo-phosphorane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14- 13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "SDMSCIWHRZJSRN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 313053766, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C13H16NO4PS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 313309202, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 858, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 313053766, 10, -6 } } }, count { heavy-atom 20, 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 } }