PC-Compound ::= { id { id cid 1379341 }, 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 }, element { br, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 15, 13, 20, 14, 18, 14, 8, 9, 7, 8, 11, 10, 14, 12, 10, 13, 22, 15, 23, 16, 24, 17, 16, 25, 19, 26, 21, 27, 28, 20, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 88448, 10, -4 }, { 26691, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 70747, 10, -4 }, { 70747, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 79808, 10, -4 }, { 79808, 10, -4 }, { 34782, 10, -4 }, { 44487, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 35827, 10, -4 }, { 39118, 10, -4 }, { 70675, 10, -4 }, { 70675, 10, -4 }, { 85165, 10, -4 }, { 39389, 10, -4 }, { 46608, 10, -4 }, { 50593, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 }, { 32727, 10, -4 }, { 30457, 10, -4 }, { 38927, 10, -4 } }, y { { -1254, 10, -4 }, { 14921, 10, -4 }, { -16012, 10, -4 }, { -16012, 10, -4 }, { 18988, 10, -4 }, { 3988, 10, -4 }, { -1012, 10, -4 }, { 13988, 10, -4 }, { 13988, 10, -4 }, { 3988, 10, -4 }, { -1359, 10, -4 }, { 19334, 10, -4 }, { 18988, 10, -4 }, { -11012, 10, -4 }, { 378, 10, -3 }, { 14196, 10, -4 }, { 28933, 10, -4 }, { -26012, 10, -4 }, { 31012, 10, -4 }, { 22352, 10, -4 }, { -31012, 10, -4 }, { 888, 10, -4 }, { -7558, 10, -4 }, { 25534, 10, -4 }, { 17317, 10, -4 }, { 33082, 10, -4 }, { -31838, 10, -4 }, { -24936, 10, -4 }, { 36676, 10, -4 }, { 21704, 10, -4 }, { -25643, 10, -4 }, { -34112, 10, -4 }, { -36382, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 6, 6, 6, 7, 8, 9, 11, 12, 13, 15, 17, 19 }, aid2 { 13, 20, 8, 9, 7, 8, 11, 10, 12, 10, 15, 16, 17, 16, 19, 20 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 379, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C07A30000010000000000000000000000001200000003C4000 000000000000B1FC00001E0040000001AC0CA19E0232CCF2081440A803ACF2CC04828820272224 089821B66CF80E26F2C4B5BB873928E4C011D8EB97BCFFFFFE8000201000020000000040200004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 6-bromo-2-(2-furyl)quinoline-4-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-bromo-2-(2-furanyl)-4-quinolinecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 6-bromo-2-(furan-2-yl)quinoline-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 6-bromanyl-2-(furan-2-yl)quinoline-4-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-bromo-2-(2-furyl)cinchoninic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C16H12BrNO3/c1-2-20-16(19)12-9-14(15-4-3-7-21-15)18 -13-6-5-10(17)8-11(12)13/h3-9H,2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "KWZMBKMPTXXZFB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 345000055, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C16H12BrNO3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 34617538, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Br)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Br)C3=CC=CO3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 523, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 345000055, 10, -6 } } }, count { heavy-atom 21, 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 1 } }