PC-Compound ::= { id { id cid 6212449 }, 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, 41, 42, 43, 44, 45, 46, 47 }, element { o, o, o, n, n, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 10, 12, 25, 29, 8, 10, 31, 7, 9, 7, 11, 12, 10, 9, 15, 16, 13, 30, 14, 17, 18, 21, 22, 19, 32, 20, 33, 23, 34, 24, 35, 20, 36, 37, 26, 38, 27, 39, 25, 40, 25, 41, 28, 42, 28, 43, 44, 45, 46, 47 }, order { double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 12, right 11, rtop 13, rbottom 30, parity same, type planar } }, 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, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 54641, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 89561, 10, -4 }, { 89561, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 49272, 10, -4 }, { 71962, 10, -4 }, { 8949, 10, -3 }, { 8949, 10, -3 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 103979, 10, -4 }, { 103979, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 95482, 10, -4 }, { 89282, 10, -4 }, { 83082, 10, -4 } }, y { { -269, 10, -2 }, { -219, 10, -2 }, { 231, 10, -2 }, { -269, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { -119, 10, -2 }, { -219, 10, -2 }, { -119, 10, -2 }, { -219, 10, -2 }, { 31, 10, -2 }, { -119, 10, -2 }, { 81, 10, -2 }, { -69, 10, -2 }, { -27247, 10, -4 }, { -6553, 10, -4 }, { 31, 10, -2 }, { 181, 10, -2 }, { -22108, 10, -4 }, { -11692, 10, -4 }, { 31, 10, -2 }, { -119, 10, -2 }, { 81, 10, -2 }, { 231, 10, -2 }, { 181, 10, -2 }, { 81, 10, -2 }, { -69, 10, -2 }, { 31, 10, -2 }, { 331, 10, -2 }, { 62, 10, -2 }, { -331, 10, -2 }, { -33446, 10, -4 }, { -354, 10, -4 }, { -31, 10, -2 }, { 212, 10, -2 }, { -25229, 10, -4 }, { -8571, 10, -4 }, { 62, 10, -2 }, { -181, 10, -2 }, { 5, 10, -1 }, { 293, 10, -2 }, { 143, 10, -2 }, { -1, 10, 0 }, { 62, 10, -2 }, { 331, 10, -2 }, { 393, 10, -2 }, { 331, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 8, 8, 9, 13, 13, 14, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 26, 27 }, aid2 { 8, 10, 7, 9, 10, 9, 15, 16, 17, 18, 21, 22, 19, 20, 23, 24, 20, 26, 27, 25, 25, 28, 28 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 67, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B30000000000000000000000000000000000000003060C1 000000000000815000001E00100000000C0C81980232C682C00400A803A5725400820800252200 088801267CD80C6632C4B59B94312864D411C8E9879DC8808E2000000000000020400000000000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(E)-1-benzoyl-2-(4-methoxyphenyl)vinyl]-1H-quinoxalin-2-o ne" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(E)-1-(4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H- quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(E)-1-(4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H- quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(E)-1-(4-methoxyphenyl)-3-oxidanylidene-3-phenyl-prop-1-e n-2-yl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(E)-1-benzoyl-2-(4-methoxyphenyl)vinyl]-1H-quinoxalin-2-o ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C24H18N2O3/c1-29-18-13-11-16(12-14-18)15-19(23(27)1 7-7-3-2-4-8-17)22-24(28)26-21-10-6-5-9-20(21)25-22/h2-15H,1H3,(H,26,28)/b19-15+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "DCABMAYQMCFQJB-XDJHFCHBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 382131742, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C24H18N2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 38241132, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=CC=C(C=C1)C=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=CC=C(C=C1)/C=C(\C2=NC3=CC=CC=C3NC2=O)/C(=O)C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 678, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 382131742, 10, -6 } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }