PC-Compound ::= { id { id cid 2830792 }, 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 }, element { br, na, o, o, o, o, c, c, c, c, c, c, 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 }, charge { { aid 2, value 1 }, { aid 5, value -1 } } }, bonds { aid1 { 1, 3, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25 }, aid2 { 23, 13, 17, 11, 13, 14, 8, 9, 10, 26, 14, 27, 28, 11, 13, 15, 16, 12, 17, 18, 21, 19, 29, 20, 30, 22, 24, 31, 23, 32, 23, 33, 34, 35, 36, 25, 37, 25, 38, 39 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 26, 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 }, conformers { { x { { 0, 10, 0 }, { 34641, 10, -4 }, { 51962, 10, -4 }, { 51962, 10, -4 }, { 34641, 10, -4 }, { 17321, 10, -4 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 43301, 10, -4 }, { 25981, 10, -4 }, { 51962, 10, -4 }, { 60622, 10, -4 }, { 43301, 10, -4 }, { 25981, 10, -4 }, { 17321, 10, -4 }, { 25981, 10, -4 }, { 60622, 10, -4 }, { 69561, 10, -4 }, { 866, 10, -3 }, { 17321, 10, -4 }, { 25981, 10, -4 }, { 69561, 10, -4 }, { 866, 10, -3 }, { 78622, 10, -4 }, { 78622, 10, -4 }, { 4001, 10, -3 }, { 36762, 10, -4 }, { 40747, 10, -4 }, { 17321, 10, -4 }, { 3135, 10, -3 }, { 6949, 10, -3 }, { 3291, 10, -4 }, { 17321, 10, -4 }, { 19781, 10, -4 }, { 25981, 10, -4 }, { 32181, 10, -4 }, { 6949, 10, -3 }, { 83979, 10, -4 }, { 83979, 10, -4 } }, y { { 512, 10, -2 }, { 612, 10, -2 }, { 512, 10, -2 }, { 212, 10, -2 }, { 512, 10, -2 }, { 212, 10, -2 }, { 312, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 312, 10, -2 }, { 362, 10, -2 }, { 462, 10, -2 }, { 162, 10, -2 }, { 312, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 30853, 10, -4 }, { 362, 10, -2 }, { 512, 10, -2 }, { 62, 10, -2 }, { 51547, 10, -4 }, { 462, 10, -2 }, { 35992, 10, -4 }, { 46408, 10, -4 }, { 281, 10, -2 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 25, 10, -1 }, { 493, 10, -2 }, { 24654, 10, -4 }, { 331, 10, -2 }, { 574, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 57746, 10, -4 }, { 32871, 10, -4 }, { 49529, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 9, 9, 10, 10, 11, 12, 12, 15, 16, 17, 18, 19, 20, 22, 24 }, aid2 { 13, 17, 10, 11, 13, 15, 16, 12, 17, 18, 19, 20, 22, 24, 23, 23, 25, 25 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 534, 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 4 }, { 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 0 }, { 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 4 }, { 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 '00000371C0783820001000000000000000000000000000000000306080 000000000000814000001A0040000001AD04809800320E800004008802A0520000020800242004 0888010608E81C263684351A80316024E0110CAB9788CAF0AE8200000000080000040000000010 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 "sodium;3-[1-(4-bromophenyl)-3-oxo-butyl]-4-oxo-chromen-2-ola te" }, { 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 "sodium;3-[1-(4-bromophenyl)-3-oxobutyl]-4-oxo-1-benzopyran-2 -olate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;3-[1-(4-bromophenyl)-3-oxobutyl]-4-oxochromen-2-olate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;3-[1-(4-bromophenyl)-3-oxidanylidene-butyl]-4-oxidany lidene-chromen-2-olate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;3-[1-(4-bromophenyl)-3-keto-butyl]-4-keto-chromen-2-o late" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C19H15BrO4.Na/c1-11(21)10-15(12-6-8-13(20)9-7-12)17 -18(22)14-4-2-3-5-16(14)24-19(17)23;/h2-9,15,23H,10H2,1H3;/q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "UDAJEONPERBRTE-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 407997315, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C19H14BrNaO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 409205829, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(=O)CC(C1=CC=C(C=C1)Br)C2=C(OC3=CC=CC=C3C2=O)[O-].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(=O)CC(C1=CC=C(C=C1)Br)C2=C(OC3=CC=CC=C3C2=O)[O-].[Na+]" }, { 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 { 664, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 407997315, 10, -6 } } }, count { heavy-atom 25, 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 3 } }