PC-Compound ::= { id { id cid 68873365 }, 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 }, element { br, p, o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 13, 4, 5, 6, 8, 8, 14, 31, 30, 15, 19, 9, 10, 11, 21, 22, 12, 13, 23, 24, 25, 15, 26, 16, 18, 27, 28, 17, 17, 29, 32, 33, 34, 35, 20, 36, 37, 38, 39, 40 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 3, bottom 9, below 10, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 2134, 10, -3 }, { 3866, 10, -3 }, { 4866, 10, -3 }, { 3866, 10, -3 }, { 4866, 10, -3 }, { 3, 10, 0 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 2866, 10, -3 }, { 3866, 10, -3 }, { 2, 10, 0 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 5366, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 6366, 10, -3 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 23911, 10, -4 }, { 30265, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5269, 10, -3 }, { 47834, 10, -4 }, { 54737, 10, -4 }, { 24631, 10, -4 }, { 5176, 10, -3 }, { 4403, 10, -3 }, { 3866, 10, -3 }, { 6366, 10, -3 }, { 6986, 10, -3 }, { 6366, 10, -3 }, { 49875, 10, -4 }, { 5386, 10, -3 }, { 61541, 10, -4 }, { 7001, 10, -3 }, { 67741, 10, -4 } }, y { { 95, 10, -3 }, { 2095, 10, -3 }, { 1095, 10, -3 }, { 3095, 10, -3 }, { 2095, 10, -3 }, { 25951, 10, -4 }, { -1905, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { 95, 10, -3 }, { 1595, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 229, 10, -3 }, { -1405, 10, -3 }, { -1405, 10, -3 }, { -1905, 10, -3 }, { 229, 10, -3 }, { -2905, 10, -3 }, { -3405, 10, -3 }, { 6965, 10, -4 }, { 16939, 10, -4 }, { 21319, 10, -4 }, { 1905, 10, -3 }, { 10581, 10, -4 }, { -95, 10, -3 }, { 169, 10, -4 }, { -3816, 10, -4 }, { -1715, 10, -3 }, { 26319, 10, -4 }, { 3405, 10, -3 }, { -2525, 10, -3 }, { -391, 10, -3 }, { 229, 10, -3 }, { 849, 10, -3 }, { -27973, 10, -4 }, { -34876, 10, -4 }, { -39419, 10, -4 }, { -3715, 10, -3 }, { -28681, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 10, 12, 13, 15, 16 }, aid2 { 9, 12, 13, 15, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 348, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E0703802001000000000000000000000000000000000300000 000000000000010000001A0840082001AC04A09802320680000410804220420080020800202004 0888000608A80C262284311A823820A4C01108AA17C0C0B00E0010010000008000002002000001 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[1-(2-bromo-5-ethoxy-phenyl)-1-ethoxy-propyl]phosphonic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[1-(2-bromo-5-ethoxyphenyl)-1-ethoxypropyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[1-(2-bromo-5-ethoxyphenyl)-1-ethoxypropyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[1-(2-bromanyl-5-ethoxy-phenyl)-1-ethoxy-propyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[1-(2-bromo-5-ethoxy-phenyl)-1-ethoxy-propyl]phosphonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C13H20BrO5P/c1-4-13(19-6-3,20(15,16)17)11-9-10(18-5 -2)7-8-12(11)14/h7-9H,4-6H2,1-3H3,(H2,15,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "OLNOKTIVHAMTGH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 366023172, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C13H20BrO5P" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 367172662, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCC(C1=C(C=CC(=C1)OCC)Br)(OCC)P(=O)(O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCC(C1=C(C=CC(=C1)OCC)Br)(OCC)P(=O)(O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 76, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 366023172, 10, -6 } } }, count { heavy-atom 20, 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 } }