PC-Compounds ::= { { id { id cid 5362606 }, 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 }, element { na, o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 }, { aid 4, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 15, 15, 15 }, aid2 { 6, 7, 11, 15, 14, 14, 8, 14, 16, 9, 10, 17, 18, 19, 12, 20, 13, 21, 12, 13, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 8, bottom 14, below 16, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 375, 10, -2 }, { 75, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { -375, 10, -2 }, { 63, 10, -2 }, { 2131, 10, -4 }, { 44, 10, -2 }, { 12869, 10, -4 }, { -44, 10, -2 }, { -44, 10, -2 }, { -206, 10, -2 }, { -206, 10, -2 }, { -32131, 10, -4 }, { -406, 10, -2 }, { -42869, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 7, 9, 10, 11, 11 }, aid2 { 8, 9, 10, 12, 13, 12, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2008.01.11" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 179, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07038200000000000000000000000000000000000003000 00000000000000010000001A00000000000814A09002320E80000400880020D208020208002020 000888014608880D262284311E823820A4C0110AA807C040000001000000000000000200000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-(4-methoxyphenoxy)propanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-(4-methoxyphenoxy)propanoate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-(4-methoxyphenoxy)propanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-(4-methoxyphenoxy)propanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-(4-methoxyphenoxy)propanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-(4-methoxyphenoxy)propionate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H12O4.Na/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9;/ h3-7H,1-2H3,(H,11,12);/q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SKORRGYRKQDXRS-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "218.05550311" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H11NaO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "218.18" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)[O-])OC1=CC=C(C=C1)OC.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)[O-])OC1=CC=C(C=C1)OC.[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 586, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "218.05550311" } }, count { heavy-atom 15, 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 2, tautomers -1 } } }