PC-Compound ::= { id { id cid 2213073 }, 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 }, element { o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 23, 15, 24, 17, 7, 9, 8, 10, 17, 20, 35, 8, 12, 13, 10, 14, 15, 12, 16, 17, 30, 16, 31, 18, 19, 32, 21, 33, 22, 34, 25, 26, 23, 36, 24, 37, 38, 39, 27, 40, 28, 41, 29, 42, 29, 43, 44 }, order { single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 34782, 10, -4 }, { 34782, 10, -4 }, { 8841, 10, -3 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 97128, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 79808, 10, -4 }, { 70747, 10, -4 }, { 70747, 10, -4 }, { 35827, 10, -4 }, { 35827, 10, -4 }, { 79808, 10, -4 }, { 88448, 10, -4 }, { 26691, 10, -4 }, { 26691, 10, -4 }, { 105769, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 10573, 10, -3 }, { 114448, 10, -4 }, { 114371, 10, -4 }, { 123089, 10, -4 }, { 123051, 10, -4 }, { 70675, 10, -4 }, { 70675, 10, -4 }, { 85165, 10, -4 }, { 25402, 10, -4 }, { 25402, 10, -4 }, { 97152, 10, -4 }, { 13834, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 }, { 22478, 10, -4 }, { 100349, 10, -4 }, { 114472, 10, -4 }, { 114347, 10, -4 }, { 128471, 10, -4 }, { 128408, 10, -4 } }, y { { -18287, 10, -4 }, { 21604, 10, -4 }, { -18583, 10, -4 }, { -8341, 10, -4 }, { 11659, 10, -4 }, { -3616, 10, -4 }, { -3341, 10, -4 }, { 6659, 10, -4 }, { -3341, 10, -4 }, { 6659, 10, -4 }, { -355, 10, -3 }, { -8688, 10, -4 }, { 12005, 10, -4 }, { -8341, 10, -4 }, { 11659, 10, -4 }, { 6867, 10, -4 }, { -8583, 10, -4 }, { -4274, 10, -4 }, { 7591, 10, -4 }, { -865, 10, -3 }, { -11706, 10, -4 }, { 15023, 10, -4 }, { -20366, 10, -4 }, { 23683, 10, -4 }, { -1865, 10, -3 }, { -3683, 10, -4 }, { -23683, 10, -4 }, { -8716, 10, -4 }, { -18716, 10, -4 }, { -14888, 10, -4 }, { 18205, 10, -4 }, { 9987, 10, -4 }, { 179, 10, -3 }, { 1527, 10, -4 }, { 2584, 10, -4 }, { -11057, 10, -4 }, { 14375, 10, -4 }, { -2603, 10, -3 }, { 29347, 10, -4 }, { -21729, 10, -4 }, { 2517, 10, -4 }, { -29883, 10, -4 }, { -5637, 10, -4 }, { -21837, 10, -4 } }, 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, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 5, 5, 7, 7, 8, 9, 11, 11, 13, 14, 15, 18, 19, 20, 20, 21, 22, 25, 26, 27, 28 }, aid2 { 14, 23, 15, 24, 7, 9, 8, 10, 8, 12, 13, 10, 12, 16, 16, 18, 19, 21, 22, 25, 26, 23, 24, 27, 28, 29, 29 } } } } } }, 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 { 568, 10, 0 } }, { 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 5 }, { 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 4 }, { 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 '00000371C07B30000000000000000000000000000001224000003C6080 000000000000B1FE00001E00100000000C0CA19E0230C4B2C81440A803AD72D404828824273220 089821B67CD80E66FAC4B5BB9739A8E6D411D8E9C7DFD9A39E0800004000000020100000800000 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 "2,3-bis(2-furyl)-N-phenyl-quinoxaline-6-carboxamide" }, { 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 "2,3-bis(2-furanyl)-N-phenyl-6-quinoxalinecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,3-bis(furan-2-yl)-N-phenylquinoxaline-6-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,3-bis(furan-2-yl)-N-phenyl-quinoxaline-6-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,3-bis(2-furyl)-N-phenyl-quinoxaline-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C23H15N3O3/c27-23(24-16-6-2-1-3-7-16)15-10-11-17-18 (14-15)26-22(20-9-5-13-29-20)21(25-17)19-8-4-12-28-19/h1-14H,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "MKUSZXBUCCKGBB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 36, 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 { 381111341, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C23H15N3O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 3813835, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)C5=CC=C O5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)C5=CC=C O5" }, { 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 { 812, 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 { 381111341, 10, -6 } } }, count { heavy-atom 29, 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 2 } }